Isotopically Labeled Compounds

Chemicals to which isotopes have been attached in order to label specific atoms. Isotopically labeled compounds are commonly used in synthetic chemistry, characterization techniques such as NMR, and biology.

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151 – 165 of 8,941 results

151

Styrene-d{8}, 98% (Isotopic) stab. with 4-tert-butylcatechol

CAS: 19361-62-7 Molecular Formula: C8H8 Molecular Weight (g/mol): 112.201 MDL Number: MFCD00044231 InChI Key: PPBRXRYQALVLMV-GDALLCCDSA-N Synonym: styrene-d8,2h8 styrene,perdeuteriostyrene,benzene-d5, ethenyl-d3,1,2,3,4,5-pentadeuterio-6-1,2,2-trideuterioethenyl benzene,benzene-1,2,3,4,5-d5, 6-ethenyl-1,2,2-d3,styrene d8,phenethylene-d8,phenylethene-d8,vinylbenzene-d8 PubChem CID: 88025 IUPAC Name: 1,2,3,4,5-pentadeuterio-6-(1,2,2-trideuterioethenyl)benzene SMILES: C=CC1=CC=CC=C1

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PubChem CID	88025
CAS	19361-62-7
Molecular Weight (g/mol)	112.201
MDL Number	MFCD00044231
SMILES	C=CC1=CC=CC=C1
Synonym	styrene-d8,2h8 styrene,perdeuteriostyrene,benzene-d5, ethenyl-d3,1,2,3,4,5-pentadeuterio-6-1,2,2-trideuterioethenyl benzene,benzene-1,2,3,4,5-d5, 6-ethenyl-1,2,2-d3,styrene d8,phenethylene-d8,phenylethene-d8,vinylbenzene-d8
IUPAC Name	1,2,3,4,5-pentadeuterio-6-(1,2,2-trideuterioethenyl)benzene
InChI Key	PPBRXRYQALVLMV-GDALLCCDSA-N
Molecular Formula	C8H8

152

Pyridine-d{5}, 99.5% (Isotopic)

CAS: 7291-22-7 Molecular Formula: C5H5N Molecular Weight (g/mol): 84.13 MDL Number: MFCD00044639 InChI Key: JUJWROOIHBZHMG-RALIUCGRSA-N Synonym: pyridine-d5,2h5 pyridine,c5d5n,2 h? pyridine,pyridine d5,pyridine,crude,light,pyridine, perdeutero,∼2∼h_5_ pyridine,de85c PubChem CID: 558519 IUPAC Name: 2,3,4,5,6-pentadeuteriopyridine SMILES: [2H]C1=NC([2H])=C([2H])C([2H])=C1[2H]

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PubChem CID	558519
CAS	7291-22-7
Molecular Weight (g/mol)	84.13
MDL Number	MFCD00044639
SMILES	[2H]C1=NC([2H])=C([2H])C([2H])=C1[2H]
Synonym	pyridine-d5,2h5 pyridine,c5d5n,2 h? pyridine,pyridine d5,pyridine,crude,light,pyridine, perdeutero,∼2∼h_5_ pyridine,de85c
IUPAC Name	2,3,4,5,6-pentadeuteriopyridine
InChI Key	JUJWROOIHBZHMG-RALIUCGRSA-N
Molecular Formula	C5H5N

153

Acetone-d{6}, 100%(Isotopic), contains 0.03% v/v TMS

CAS: 666-52-4 Molecular Formula: C3H6O Molecular Weight (g/mol): 64.117 MDL Number: MFCD00044635 InChI Key: CSCPPACGZOOCGX-WFGJKAKNSA-N Synonym: acetone-d6,2h6 acetone,hexadeuteroacetone,acetone d6,perdeuteroacetone,deuterated acetone,unii-b0n19b53h8,cd3 2co,2-propanone-1,1,1,3,3,3-d6,d6-acetone PubChem CID: 522220 ChEBI: CHEBI:78217 IUPAC Name: 1,1,1,3,3,3-hexadeuteriopropan-2-one SMILES: CC(=O)C

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PubChem CID	522220
CAS	666-52-4
Molecular Weight (g/mol)	64.117
ChEBI	CHEBI:78217
MDL Number	MFCD00044635
SMILES	CC(=O)C
Synonym	acetone-d6,2h6 acetone,hexadeuteroacetone,acetone d6,perdeuteroacetone,deuterated acetone,unii-b0n19b53h8,cd3 2co,2-propanone-1,1,1,3,3,3-d6,d6-acetone
IUPAC Name	1,1,1,3,3,3-hexadeuteriopropan-2-one
InChI Key	CSCPPACGZOOCGX-WFGJKAKNSA-N
Molecular Formula	C3H6O

154

1,1,2,2-Tetrachloroethane-d{2}, 99.5% (Isotopic)

CAS: 33685-54-0 Molecular Formula: C2H2Cl4 Molecular Weight (g/mol): 169.85 MDL Number: MFCD00037672 InChI Key: QPFMBZIOSGYJDE-QDNHWIQGSA-N Synonym: 1,1,2,2-tetrachloroethane-d2,1,2-dideutero-1,1,2,2-tetrachloroethane,tetrachloro 2 h? ethane,1,1,2,2-tetrachloroethane-d2 tce-d2,ethane-d2, 1,1,2,2-tetrachloro,ethane-1,2-d2, 1,1,2,2-tetrachloro,1,1,2,2-tetrachloro-1,2-2h2 ethane,de87d,1,1,2,2-tetrachloroethane-d2 >99.50 atom % d,1,1,2,2-tetrachloroethane-d2, ≥99.5 atom % d PubChem CID: 118531 IUPAC Name: 1,1,2,2-tetrachloro-1,2-dideuterioethane SMILES: C(C(Cl)Cl)(Cl)Cl

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PubChem CID	118531
CAS	33685-54-0
Molecular Weight (g/mol)	169.85
MDL Number	MFCD00037672
SMILES	C(C(Cl)Cl)(Cl)Cl
Synonym	1,1,2,2-tetrachloroethane-d2,1,2-dideutero-1,1,2,2-tetrachloroethane,tetrachloro 2 h? ethane,1,1,2,2-tetrachloroethane-d2 tce-d2,ethane-d2, 1,1,2,2-tetrachloro,ethane-1,2-d2, 1,1,2,2-tetrachloro,1,1,2,2-tetrachloro-1,2-2h2 ethane,de87d,1,1,2,2-tetrachloroethane-d2 >99.50 atom % d,1,1,2,2-tetrachloroethane-d2, ≥99.5 atom % d
IUPAC Name	1,1,2,2-tetrachloro-1,2-dideuterioethane
InChI Key	QPFMBZIOSGYJDE-QDNHWIQGSA-N
Molecular Formula	C2H2Cl4

155

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PubChem CID	522220
CAS	666-52-4
Molecular Weight (g/mol)	64.117
ChEBI	CHEBI:78217
MDL Number	MFCD00044635
SMILES	CC(=O)C
Synonym	acetone-d6,2h6 acetone,hexadeuteroacetone,acetone d6,perdeuteroacetone,deuterated acetone,unii-b0n19b53h8,cd3 2co,2-propanone-1,1,1,3,3,3-d6,d6-acetone
IUPAC Name	1,1,1,3,3,3-hexadeuteriopropan-2-one
InChI Key	CSCPPACGZOOCGX-WFGJKAKNSA-N
Molecular Formula	C3H6O

156

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Acetone-d6, for NMR, packaged in 0.75ml ampoules, 100.0 atom % D

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Specifications

PubChem CID	522220
CAS	666-52-4
Molecular Weight (g/mol)	64.117
ChEBI	CHEBI:78217
MDL Number	MFCD00044635
SMILES	CC(=O)C
Synonym	acetone-d6,2h6 acetone,hexadeuteroacetone,acetone d6,perdeuteroacetone,deuterated acetone,unii-b0n19b53h8,cd3 2co,2-propanone-1,1,1,3,3,3-d6,d6-acetone
IUPAC Name	1,1,1,3,3,3-hexadeuteriopropan-2-one
InChI Key	CSCPPACGZOOCGX-WFGJKAKNSA-N
Molecular Formula	C3H6O

157

Nitromethane-d3, for NMR, 99 atom % D

CAS: 13031-32-8 Molecular Formula: CH3NO2 Molecular Weight (g/mol): 64.06 MDL Number: MFCD00044214 InChI Key: LYGJENNIWJXYER-FIBGUPNXSA-N Synonym: nitromethane-d3,nitro 2h3 methane,nitro 2 h? methane,nitromethane-d3, 99 atom % d,methane-d3, nitro,cd3no2,trideuteronitromethane,methane-d3-, nitro,nitromethane-d3, ≥99 atom % d, contains 1 % v/v tms PubChem CID: 123293 IUPAC Name: trideuterio(nitro)methane SMILES: [2H]C([2H])([2H])[N+]([O-])=O

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PubChem CID	123293
CAS	13031-32-8
Molecular Weight (g/mol)	64.06
MDL Number	MFCD00044214
SMILES	[2H]C([2H])([2H])[N+]([O-])=O
Synonym	nitromethane-d3,nitro 2h3 methane,nitro 2 h? methane,nitromethane-d3, 99 atom % d,methane-d3, nitro,cd3no2,trideuteronitromethane,methane-d3-, nitro,nitromethane-d3, ≥99 atom % d, contains 1 % v/v tms
IUPAC Name	trideuterio(nitro)methane
InChI Key	LYGJENNIWJXYER-FIBGUPNXSA-N
Molecular Formula	CH3NO2

158

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1,2-Dichlorobenzene-d4, for NMR, 98 atom% D

CAS: 2199-69-1 Molecular Formula: C6H4Cl2 Molecular Weight (g/mol): 151.02 MDL Number: MFCD00037106 InChI Key: RFFLAFLAYFXFSW-RHQRLBAQSA-N Synonym: 1,2-dichlorobenzene-d4,1,2-dichlorobenzene d4,benzene-1,2,3,4-d4-, 5,6-dichloro,o-dichloro 2h4 benzene,deuterated 1,2-dichlorobenzene,tetradeutero-1,2-dichlorobenzene,1,2-dichlorobenzene-d4, 98 atom % d,1,2-dichlorobenzene-d4,98atom%d,benzene-1,2,3,4-d4, 5,6-dichloro,1,2-dichloro-3,4,5,6-tetradeuterobenzene PubChem CID: 519913 IUPAC Name: 1,2-dichloro-3,4,5,6-tetradeuteriobenzene SMILES: [2H]C1=C([2H])C([2H])=C(Cl)C(Cl)=C1[2H]

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PubChem CID	519913
CAS	2199-69-1
Molecular Weight (g/mol)	151.02
MDL Number	MFCD00037106
SMILES	[2H]C1=C([2H])C([2H])=C(Cl)C(Cl)=C1[2H]
Synonym	1,2-dichlorobenzene-d4,1,2-dichlorobenzene d4,benzene-1,2,3,4-d4-, 5,6-dichloro,o-dichloro 2h4 benzene,deuterated 1,2-dichlorobenzene,tetradeutero-1,2-dichlorobenzene,1,2-dichlorobenzene-d4, 98 atom % d,1,2-dichlorobenzene-d4,98atom%d,benzene-1,2,3,4-d4, 5,6-dichloro,1,2-dichloro-3,4,5,6-tetradeuterobenzene
IUPAC Name	1,2-dichloro-3,4,5,6-tetradeuteriobenzene
InChI Key	RFFLAFLAYFXFSW-RHQRLBAQSA-N
Molecular Formula	C6H4Cl2

159

1,4-Dioxane-d{8}, 99% (Isotopic)

CAS: 17647-74-4 Molecular Formula: C4H8O2 Molecular Weight (g/mol): 96.155 MDL Number: MFCD00044239 InChI Key: RYHBNJHYFVUHQT-SVYQBANQSA-N Synonym: 1,4-dioxane-d8,2h8-1,4-dioxane,1,4-dioxane-d8, 99 atom % d,2 h?-1,4-dioxane,1,4-dioxane-2lh8,1,4-dioxane d8,1,4-dioxane-d8, ≥99 atom % d,1,4-dioxane-d isotopic 1g,1,4-dioxane-d8 >99.0 atom % d,1 4-dioxane-d8 99 atom % d PubChem CID: 87209 IUPAC Name: 2,2,3,3,5,5,6,6-octadeuterio-1,4-dioxane SMILES: C1COCCO1

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PubChem CID	87209
CAS	17647-74-4
Molecular Weight (g/mol)	96.155
MDL Number	MFCD00044239
SMILES	C1COCCO1
Synonym	1,4-dioxane-d8,2h8-1,4-dioxane,1,4-dioxane-d8, 99 atom % d,2 h?-1,4-dioxane,1,4-dioxane-2lh8,1,4-dioxane d8,1,4-dioxane-d8, ≥99 atom % d,1,4-dioxane-d isotopic 1g,1,4-dioxane-d8 >99.0 atom % d,1 4-dioxane-d8 99 atom % d
IUPAC Name	2,2,3,3,5,5,6,6-octadeuterio-1,4-dioxane
InChI Key	RYHBNJHYFVUHQT-SVYQBANQSA-N
Molecular Formula	C4H8O2

160

Sulfuric acid-d2, for NMR, 98 wt.% in D2O, 99.5+ atom % D

CAS: 13813-19-9 Molecular Formula: H2O4S Molecular Weight (g/mol): 100.08 MDL Number: MFCD00003542 InChI Key: QAOWNCQODCNURD-ZSJDYOACSA-N Synonym: sulfuric acid-d2,deuterosulfuric acid,dideuterosulfuric acid,sulphuric 2h2 acid,sulfuric acid-d2 solution,d2so4,dideuterosulfuric acid solution,2 h? sulfuric acid,sulfuric acid-d2, 98 wt% in deuterium oxide,deuterosulfuric acid min in d 2 o isotopic PubChem CID: 160992 IUPAC Name: dideuterio sulfate SMILES: [2H]OS(=O)(=O)O[2H]

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PubChem CID	160992
CAS	13813-19-9
Molecular Weight (g/mol)	100.08
MDL Number	MFCD00003542
SMILES	[2H]OS(=O)(=O)O[2H]
Synonym	sulfuric acid-d2,deuterosulfuric acid,dideuterosulfuric acid,sulphuric 2h2 acid,sulfuric acid-d2 solution,d2so4,dideuterosulfuric acid solution,2 h? sulfuric acid,sulfuric acid-d2, 98 wt% in deuterium oxide,deuterosulfuric acid min in d 2 o isotopic
IUPAC Name	dideuterio sulfate
InChI Key	QAOWNCQODCNURD-ZSJDYOACSA-N
Molecular Formula	H2O4S

161

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Pyridine-d5, for NMR, packaged in 0.75 ml ampoules, 99.8 atom% D

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PubChem CID	558519
CAS	7291-22-7
Molecular Weight (g/mol)	84.13
MDL Number	MFCD00044639
SMILES	[2H]C1=NC([2H])=C([2H])C([2H])=C1[2H]
Synonym	pyridine-d5,2h5 pyridine,c5d5n,2 h? pyridine,pyridine d5,pyridine,crude,light,pyridine, perdeutero,∼2∼h_5_ pyridine,de85c
IUPAC Name	2,3,4,5,6-pentadeuteriopyridine
InChI Key	JUJWROOIHBZHMG-RALIUCGRSA-N
Molecular Formula	C5H5N

162

Thermo Scientific Chemicals Chloroform-d, for NMR, 99.8 atom % D,with 0.1 v/v% TMS, stab. with silver

CAS: 865-49-6 Molecular Formula: CHCl3 Molecular Weight (g/mol): 120.38 InChI Key: HEDRZPFGACZZDS-MICDWDOJSA-N IUPAC Name: trichloro(²H)methane SMILES: [2H]C(Cl)(Cl)Cl

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CAS	865-49-6
Molecular Weight (g/mol)	120.38
SMILES	[2H]C(Cl)(Cl)Cl
IUPAC Name	trichloro(²H)methane
InChI Key	HEDRZPFGACZZDS-MICDWDOJSA-N
Molecular Formula	CHCl3

163

Trifluoroacetic acid-d, for NMR, packaged in 0.75 ml ampoules, 99.5 atom % D

CAS: 599-00-8 Molecular Formula: C2HF3O2 Molecular Weight (g/mol): 115.03 InChI Key: DTQVDTLACAAQTR-DYCDLGHISA-N IUPAC Name: trifluoroethan(²H)oic acid SMILES: [2H]OC(=O)C(F)(F)F

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CAS	599-00-8
Molecular Weight (g/mol)	115.03
SMILES	[2H]OC(=O)C(F)(F)F
IUPAC Name	trifluoroethan(²H)oic acid
InChI Key	DTQVDTLACAAQTR-DYCDLGHISA-N
Molecular Formula	C2HF3O2

164

Nitromethane-d3, for NMR, 99.5 atom % D

CAS: 13031-32-8 Molecular Formula: CH3NO2 Molecular Weight (g/mol): 64.06 MDL Number: MFCD00044214 InChI Key: LYGJENNIWJXYER-FIBGUPNXSA-N IUPAC Name: nitro(²H₃)methane SMILES: [2H]C([2H])([2H])[N+]([O-])=O

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CAS	13031-32-8
Molecular Weight (g/mol)	64.06
MDL Number	MFCD00044214
SMILES	[2H]C([2H])([2H])[N+]([O-])=O
IUPAC Name	nitro(²H₃)methane
InChI Key	LYGJENNIWJXYER-FIBGUPNXSA-N
Molecular Formula	CH3NO2

165

Acetic acid-d, for NMR, 99.5 atom % D

CAS: 758-12-3 Molecular Formula: C2H3O2 Molecular Weight (g/mol): 59.05 InChI Key: QTBSBXVTEAMEQO-UHFFFAOYSA-M IUPAC Name: acetate SMILES: CC([O-])=O

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CAS	758-12-3
Molecular Weight (g/mol)	59.05
SMILES	CC([O-])=O
IUPAC Name	acetate
InChI Key	QTBSBXVTEAMEQO-UHFFFAOYSA-M
Molecular Formula	C2H3O2

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