Benzenoids

Organic compounds that are derived from or have a benzene group in their molecular structure. Benzene is an aromatic organic molecule composed of 6 carbon atoms and 6 hydrogen atoms that form a ring. Includes derivatives and substituted molecules.

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Phenol, detached crystals, 99+%

CAS: 108-95-2 Molecular Formula: C6H6O Molecular Weight (g/mol): 94.11 MDL Number: MFCD00002143 InChI Key: ISWSIDIOOBJBQZ-UHFFFAOYSA-N Synonym: carbolic acid,hydroxybenzene,phenic acid,phenylic acid,oxybenzene,benzenol,phenyl hydrate,monophenol,phenyl hydroxide,phenylic alcohol PubChem CID: 996 ChEBI: CHEBI:15882 IUPAC Name: phenol SMILES: OC1=CC=CC=C1

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PubChem CID	996
CAS	108-95-2
Molecular Weight (g/mol)	94.11
ChEBI	CHEBI:15882
MDL Number	MFCD00002143
SMILES	OC1=CC=CC=C1
Synonym	carbolic acid,hydroxybenzene,phenic acid,phenylic acid,oxybenzene,benzenol,phenyl hydrate,monophenol,phenyl hydroxide,phenylic alcohol
IUPAC Name	phenol
InChI Key	ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Molecular Formula	C6H6O

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1,3,5-Trimethoxybenzene, 99%

CAS: 621-23-8 Molecular Formula: C9H12O3 Molecular Weight (g/mol): 168.19 MDL Number: MFCD00008385 InChI Key: LKUDPHPHKOZXCD-UHFFFAOYSA-N Synonym: phloroglucinol trimethyl ether,sym-trimethoxybenzene,benzene, 1,3,5-trimethoxy,1,3,5-trimethyoxybenzene,unii-00vji3vg3d,1,3,5-trimethoxy benzene,o,o,o-1,3,5-trimethylresorcinol,00vji3vg3d,dsstox_cid_25963,dsstox_rid_81259 PubChem CID: 69301 ChEBI: CHEBI:31038 IUPAC Name: 1,3,5-trimethoxybenzene SMILES: COC1=CC(OC)=CC(OC)=C1

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PubChem CID	69301
CAS	621-23-8
Molecular Weight (g/mol)	168.19
ChEBI	CHEBI:31038
MDL Number	MFCD00008385
SMILES	COC1=CC(OC)=CC(OC)=C1
Synonym	phloroglucinol trimethyl ether,sym-trimethoxybenzene,benzene, 1,3,5-trimethoxy,1,3,5-trimethyoxybenzene,unii-00vji3vg3d,1,3,5-trimethoxy benzene,o,o,o-1,3,5-trimethylresorcinol,00vji3vg3d,dsstox_cid_25963,dsstox_rid_81259
IUPAC Name	1,3,5-trimethoxybenzene
InChI Key	LKUDPHPHKOZXCD-UHFFFAOYSA-N
Molecular Formula	C9H12O3

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p-Toluenesulfonyl chloride, 98%

CAS: 98-59-9 Molecular Formula: C7H7ClO2S Molecular Weight (g/mol): 190.64 MDL Number: MFCD00007450 InChI Key: YYROPELSRYBVMQ-UHFFFAOYSA-N Synonym: tosyl chloride,p-toluenesulfonyl chloride,p-tosyl chloride,4-toluenesulfonyl chloride,p-toluenesulfochloride,4-methylbenzene-1-sulfonyl chloride,p-tolylsulfonyl chloride,p-toluenesulphonyl chloride,tosylchloride,p-toluenesulfonic acid chloride PubChem CID: 7397 IUPAC Name: 4-methylbenzenesulfonyl chloride SMILES: CC1=CC=C(C=C1)S(Cl)(=O)=O

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PubChem CID	7397
CAS	98-59-9
Molecular Weight (g/mol)	190.64
MDL Number	MFCD00007450
SMILES	CC1=CC=C(C=C1)S(Cl)(=O)=O
Synonym	tosyl chloride,p-toluenesulfonyl chloride,p-tosyl chloride,4-toluenesulfonyl chloride,p-toluenesulfochloride,4-methylbenzene-1-sulfonyl chloride,p-tolylsulfonyl chloride,p-toluenesulphonyl chloride,tosylchloride,p-toluenesulfonic acid chloride
IUPAC Name	4-methylbenzenesulfonyl chloride
InChI Key	YYROPELSRYBVMQ-UHFFFAOYSA-N
Molecular Formula	C7H7ClO2S

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p-Anisidine, 99%

CAS: 104-94-9 Molecular Formula: C7H9NO Molecular Weight (g/mol): 123.155 MDL Number: MFCD00007864 InChI Key: BHAAPTBBJKJZER-UHFFFAOYSA-N Synonym: p-anisidine,4-anisidine,4-methoxybenzenamine,4-aminoanisole,p-aminoanisole,para-anisidine,p-methoxyaniline,benzenamine, 4-methoxy,4-methoxybenzeneamine,p-anisylamine PubChem CID: 7732 ChEBI: CHEBI:82388 IUPAC Name: 4-methoxyaniline SMILES: COC1=CC=C(C=C1)N

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PubChem CID	7732
CAS	104-94-9
Molecular Weight (g/mol)	123.155
ChEBI	CHEBI:82388
MDL Number	MFCD00007864
SMILES	COC1=CC=C(C=C1)N
Synonym	p-anisidine,4-anisidine,4-methoxybenzenamine,4-aminoanisole,p-aminoanisole,para-anisidine,p-methoxyaniline,benzenamine, 4-methoxy,4-methoxybenzeneamine,p-anisylamine
IUPAC Name	4-methoxyaniline
InChI Key	BHAAPTBBJKJZER-UHFFFAOYSA-N
Molecular Formula	C7H9NO

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Catechol, 99+%

CAS: 120-80-9 Molecular Formula: C6H6O2 Molecular Weight (g/mol): 110.11 MDL Number: MFCD00002188 InChI Key: YCIMNLLNPGFGHC-UHFFFAOYSA-N Synonym: pyrocatechol,catechol,1,2-dihydroxybenzene,1,2-benzenediol,pyrocatechin,2-hydroxyphenol,o-benzenediol,pyrocatechine,o-dihydroxybenzene,o-dioxybenzene PubChem CID: 289 ChEBI: CHEBI:18135 IUPAC Name: benzene-1,2-diol SMILES: OC1=CC=CC=C1O

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PubChem CID	289
CAS	120-80-9
Molecular Weight (g/mol)	110.11
ChEBI	CHEBI:18135
MDL Number	MFCD00002188
SMILES	OC1=CC=CC=C1O
Synonym	pyrocatechol,catechol,1,2-dihydroxybenzene,1,2-benzenediol,pyrocatechin,2-hydroxyphenol,o-benzenediol,pyrocatechine,o-dihydroxybenzene,o-dioxybenzene
IUPAC Name	benzene-1,2-diol
InChI Key	YCIMNLLNPGFGHC-UHFFFAOYSA-N
Molecular Formula	C6H6O2

3-Chloroperoxybenzoic Acid, 70-75%, balance 3-Chlorobenzoic Acid and water

3-Chloroperoxybenzoic acid, 70-75%, C7H5ClO3, CAS Number-937-14-4, 535-80-8, 7732-18-5 | CAS: 937-14-4 | C7H5ClO3 | 172.56 g/mol

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Linear Formula	ClC₆H₄CO₃H
Molecular Weight (g/mol)	172.56
ChEBI	CHEBI:52091
CAS Min %	25.0
InChI Key	NHQDETIJWKXCTC-UHFFFAOYSA-N
Density	0.5600g/mL
PubChem CID	70297
Name Note	70 - 75%
Percent Purity	70-75%
Fieser	01,135; 02,68; 03,49; 04,85; 05,120; 06,110; 07,62; 08,97; 09,108; 10,92; 11,122; 12,118; 13,76; 15,86; 16,80; 17,76
RTECS Number	SD9470000
Formula Weight	172.57
Melting Point	92.0°C to 94.0°C
CAS Max %	30.0
Color	White
Physical Form	Moist Powder
SMILES	OOC(=O)C1=CC=CC(Cl)=C1
Merck Index	15,2154
Assay Percent Range	di-m-Chlorobenzoyl peroxide: < 0.1% Typical (HPLC)
CAS	7732-18-5
Health Hazard 3	GHS P Statement Wear protective gloves/protective clothing/eye protection/face protection. Keep away from heat/sparks/open flames/hot surfaces. - No smoking. Keep/Store away from clothing/ combustible materials. IF SWALLOWED: rin
MDL Number	MFCD00002127
Health Hazard 2	GHS H Statement Causes severe skin burns and eye damage. Harmful if swallowed. Heating may cause a fire.
Solubility Information	Solubility in water: insoluble. Other solubilities: soluble in koh, soluble in chloroform and acetone
Health Hazard 1	GHS Signal Word: Danger
Synonym	3-chloroperoxybenzoic acid,3-chloroperbenzoic acid,mcpba,m-chloroperbenzoic acid,m-chloroperoxybenzoic acid,meta-chloroperoxybenzoic acid,benzenecarboperoxoic acid, 3-chloro,m-chlorobenzoyl hydroperoxide,meta-chloroperbenzoic acid,3-chlorobenzoperoxoic acid
TSCA	TSCA
IUPAC Name	3-chlorobenzenecarboperoxoic acid
Beilstein	09,IV,972
Molecular Formula	C7H5ClO3
EINECS Number	213-322-3
Specific Gravity	0.56

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1-Naphthol, 99+%

CAS: 90-15-3 Molecular Formula: C₁₀H₈O Molecular Weight (g/mol): 144.17 MDL Number: MFCD00003930 InChI Key: KJCVRFUGPWSIIH-UHFFFAOYSA-N Synonym: 1-naphthol,1-naphthalenol,alpha-naphthol,1-hydroxynaphthalene,naphthol,fouramine ern,fourrine ern,tertral ern,furro er,basf ursol ern PubChem CID: 7005 ChEBI: CHEBI:10319 IUPAC Name: naphthalen-1-ol SMILES: C1=CC=C2C(=C1)C=CC=C2O

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PubChem CID	7005
CAS	90-15-3
Molecular Weight (g/mol)	144.17
ChEBI	CHEBI:10319
MDL Number	MFCD00003930
SMILES	C1=CC=C2C(=C1)C=CC=C2O
Synonym	1-naphthol,1-naphthalenol,alpha-naphthol,1-hydroxynaphthalene,naphthol,fouramine ern,fourrine ern,tertral ern,furro er,basf ursol ern
IUPAC Name	naphthalen-1-ol
InChI Key	KJCVRFUGPWSIIH-UHFFFAOYSA-N
Molecular Formula	C₁₀H₈O

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Bis(2-ethylhexyl) terephthalate, 97%

CAS: 6422-86-2 Molecular Formula: C₂₄H₃₈O₄ Molecular Weight (g/mol): 390.55 MDL Number: MFCD00072256 InChI Key: RWPICVVBGZBXNA-UHFFFAOYSA-N Synonym: bis 2-ethylhexyl terephthalate,kodaflex dotp,di-2-ethylhexyl terephthalate,1,4-benzenedicarboxylic acid, bis 2-ethylhexyl ester,terephthalic acid, bis 2-ethylhexyl ester,eastman 168,ccris 7052,di 2-ethylhexyl terephthalate,bis 2-ethylhexyl benzene-1,4-dicarboxylate,1,4-benzenedicarboxylic acid, 1,4-bis 2-ethylhexyl ester PubChem CID: 22932 IUPAC Name: bis(2-ethylhexyl) benzene-1,4-dicarboxylate SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC

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PubChem CID	22932
CAS	6422-86-2
Molecular Weight (g/mol)	390.55
MDL Number	MFCD00072256
SMILES	CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC
Synonym	bis 2-ethylhexyl terephthalate,kodaflex dotp,di-2-ethylhexyl terephthalate,1,4-benzenedicarboxylic acid, bis 2-ethylhexyl ester,terephthalic acid, bis 2-ethylhexyl ester,eastman 168,ccris 7052,di 2-ethylhexyl terephthalate,bis 2-ethylhexyl benzene-1,4-dicarboxylate,1,4-benzenedicarboxylic acid, 1,4-bis 2-ethylhexyl ester
IUPAC Name	bis(2-ethylhexyl) benzene-1,4-dicarboxylate
InChI Key	RWPICVVBGZBXNA-UHFFFAOYSA-N
Molecular Formula	C₂₄H₃₈O₄

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2,6-Di-tert-butyl-4-methylphenol, 99.8%

CAS: 128-37-0 Molecular Formula: C₁₅H₂₄O Molecular Weight (g/mol): 220.35 MDL Number: MFCD00011644 InChI Key: NLZUEZXRPGMBCV-UHFFFAOYSA-N Synonym: 2,6-di-tert-butyl-4-methylphenol,butylated hydroxytoluene,butylhydroxytoluene,2,6-di-tert-butyl-p-cresol,2,6-di-t-butyl-4-methylphenol,ionol,dbpc,dibunol,stavox,bht PubChem CID: 31404 ChEBI: CHEBI:34247 IUPAC Name: 2,6-ditert-butyl-4-methylphenol SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

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PubChem CID	31404
CAS	128-37-0
Molecular Weight (g/mol)	220.35
ChEBI	CHEBI:34247
MDL Number	MFCD00011644
SMILES	CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Synonym	2,6-di-tert-butyl-4-methylphenol,butylated hydroxytoluene,butylhydroxytoluene,2,6-di-tert-butyl-p-cresol,2,6-di-t-butyl-4-methylphenol,ionol,dbpc,dibunol,stavox,bht
IUPAC Name	2,6-ditert-butyl-4-methylphenol
InChI Key	NLZUEZXRPGMBCV-UHFFFAOYSA-N
Molecular Formula	C₁₅H₂₄O

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Sodium phenoxide, 98%

CAS: 139-02-6 Molecular Formula: C6H5NaO Molecular Weight (g/mol): 116.10 MDL Number: MFCD00013134 InChI Key: NESLWCLHZZISNB-UHFFFAOYSA-M Synonym: sodium phenoxide,sodium phenolate,sodium phenate,phenolate sodium,sodium benzenolate,sodium carbolate,phenol sodium,phenol sodium salt,phenol, sodium salt,naoph PubChem CID: 4445035 ChEBI: CHEBI:52476 SMILES: [Na+].[O-]C1=CC=CC=C1

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PubChem CID	4445035
CAS	139-02-6
Molecular Weight (g/mol)	116.10
ChEBI	CHEBI:52476
MDL Number	MFCD00013134
SMILES	[Na+].[O-]C1=CC=CC=C1
Synonym	sodium phenoxide,sodium phenolate,sodium phenate,phenolate sodium,sodium benzenolate,sodium carbolate,phenol sodium,phenol sodium salt,phenol, sodium salt,naoph
InChI Key	NESLWCLHZZISNB-UHFFFAOYSA-M
Molecular Formula	C6H5NaO

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p-Anisaldehyde, 99+%

CAS: 123-11-5 Molecular Formula: C₈H₈O₂ Molecular Weight (g/mol): 136.15 MDL Number: MFCD00003385 InChI Key: ZRSNZINYAWTAHE-UHFFFAOYSA-N Synonym: p-anisaldehyde,anisaldehyde,anisic aldehyde,p-methoxybenzaldehyde,4-anisaldehyde,aubepine,p-anisic aldehyde,p-formylanisole,benzaldehyde, 4-methoxy,crategine PubChem CID: 31244 ChEBI: CHEBI:28235 IUPAC Name: 4-methoxybenzaldehyde SMILES: COC1=CC=C(C=C1)C=O

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PubChem CID	31244
CAS	123-11-5
Molecular Weight (g/mol)	136.15
ChEBI	CHEBI:28235
MDL Number	MFCD00003385
SMILES	COC1=CC=C(C=C1)C=O
Synonym	p-anisaldehyde,anisaldehyde,anisic aldehyde,p-methoxybenzaldehyde,4-anisaldehyde,aubepine,p-anisic aldehyde,p-formylanisole,benzaldehyde, 4-methoxy,crategine
IUPAC Name	4-methoxybenzaldehyde
InChI Key	ZRSNZINYAWTAHE-UHFFFAOYSA-N
Molecular Formula	C₈H₈O₂

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4-Nitrophenol, 99%

CAS: 100-02-7 Molecular Formula: C6H5NO3 Molecular Weight (g/mol): 139.11 MDL Number: MFCD00007331 InChI Key: BTJIUGUIPKRLHP-UHFFFAOYSA-N Synonym: p-nitrophenol,phenol, 4-nitro,paranitrophenol,niphen,4-hydroxynitrobenzene,p-hydroxynitrobenzene,phenol, p-nitro,mononitrophenol,paranitrofenol,paranitrofenolo PubChem CID: 980 ChEBI: CHEBI:16836 IUPAC Name: 4-nitrophenol SMILES: OC1=CC=C(C=C1)[N+]([O-])=O

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PubChem CID	980
CAS	100-02-7
Molecular Weight (g/mol)	139.11
ChEBI	CHEBI:16836
MDL Number	MFCD00007331
SMILES	OC1=CC=C(C=C1)[N+]([O-])=O
Synonym	p-nitrophenol,phenol, 4-nitro,paranitrophenol,niphen,4-hydroxynitrobenzene,p-hydroxynitrobenzene,phenol, p-nitro,mononitrophenol,paranitrofenol,paranitrofenolo
IUPAC Name	4-nitrophenol
InChI Key	BTJIUGUIPKRLHP-UHFFFAOYSA-N
Molecular Formula	C6H5NO3

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Bromobenzene, 99%, pure

CAS: 108-86-1 Molecular Formula: C6H5Br Molecular Weight (g/mol): 157.01 MDL Number: MFCD00000055 InChI Key: QARVLSVVCXYDNA-UHFFFAOYSA-N Synonym: benzene, bromo,monobromobenzene,phenyl bromide,bromo-benzene,1-bromobenzene,phbr,bromo benzene,4-bromobenzene,unii-co4d5j547l,hsdb 47 PubChem CID: 7961 ChEBI: CHEBI:3179 IUPAC Name: bromobenzene SMILES: BrC1=CC=CC=C1

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PubChem CID	7961
CAS	108-86-1
Molecular Weight (g/mol)	157.01
ChEBI	CHEBI:3179
MDL Number	MFCD00000055
SMILES	BrC1=CC=CC=C1
Synonym	benzene, bromo,monobromobenzene,phenyl bromide,bromo-benzene,1-bromobenzene,phbr,bromo benzene,4-bromobenzene,unii-co4d5j547l,hsdb 47
IUPAC Name	bromobenzene
InChI Key	QARVLSVVCXYDNA-UHFFFAOYSA-N
Molecular Formula	C6H5Br

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4-Nitrobenzaldehyde, 99%

CAS: 555-16-8 Molecular Formula: C7H5NO3 Molecular Weight (g/mol): 151.12 MDL Number: MFCD00007346 InChI Key: BXRFQSNOROATLV-UHFFFAOYSA-N Synonym: p-nitrobenzaldehyde,benzaldehyde, 4-nitro,p-formylnitrobenzene,benzaldehyde, p-nitro,4-nitrobenzaldehydde,4-nitro-benzaldehyde,4-formylnitrobenzene,p-nitro benzaldehyde,4-nitro benzaldehyde,ccris 1675 PubChem CID: 541 ChEBI: CHEBI:66926 IUPAC Name: 4-nitrobenzaldehyde SMILES: [O-][N+](=O)C1=CC=C(C=O)C=C1

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PubChem CID	541
CAS	555-16-8
Molecular Weight (g/mol)	151.12
ChEBI	CHEBI:66926
MDL Number	MFCD00007346
SMILES	[O-][N+](=O)C1=CC=C(C=O)C=C1
Synonym	p-nitrobenzaldehyde,benzaldehyde, 4-nitro,p-formylnitrobenzene,benzaldehyde, p-nitro,4-nitrobenzaldehydde,4-nitro-benzaldehyde,4-formylnitrobenzene,p-nitro benzaldehyde,4-nitro benzaldehyde,ccris 1675
IUPAC Name	4-nitrobenzaldehyde
InChI Key	BXRFQSNOROATLV-UHFFFAOYSA-N
Molecular Formula	C7H5NO3

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4-Chlorobenzaldehyde, 98%

CAS: 104-88-1 Molecular Formula: C₇H₅ClO Molecular Weight (g/mol): 140.57 InChI Key: AVPYQKSLYISFPO-UHFFFAOYSA-N Synonym: p-chlorobenzaldehyde,benzaldehyde, 4-chloro,benzaldehyde, p-chloro,p-chlorobenzenecarboxaldehyde,4-chloro-benzaldehyde,4-chlorobenzenaldehyde,4-chloro benzaldehyde,ccris 857,para-chlorobenzaldehyde,unii-e67727up9z PubChem CID: 7726 ChEBI: CHEBI:28105 IUPAC Name: 4-chlorobenzaldehyde SMILES: C1=CC(=CC=C1C=O)Cl

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PubChem CID	7726
CAS	104-88-1
Molecular Weight (g/mol)	140.57
ChEBI	CHEBI:28105
SMILES	C1=CC(=CC=C1C=O)Cl
Synonym	p-chlorobenzaldehyde,benzaldehyde, 4-chloro,benzaldehyde, p-chloro,p-chlorobenzenecarboxaldehyde,4-chloro-benzaldehyde,4-chlorobenzenaldehyde,4-chloro benzaldehyde,ccris 857,para-chlorobenzaldehyde,unii-e67727up9z
IUPAC Name	4-chlorobenzaldehyde
InChI Key	AVPYQKSLYISFPO-UHFFFAOYSA-N
Molecular Formula	C₇H₅ClO

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Benzenoids

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