3,5-Bis(trifluoromethyl)phenyl isocyanate, 98%

Description

CAS: 16588-74-2 | C9H3F6NO | 255.119 g/mol

3,5-Bis(trifluoromethyl)phenyl isocyanate is used in Chemical derivatization of amino-functionalized model surfaces. Preparation of arylaminothiocarbonylpyridinium zwitterionic salts, via an exothermic reaction with 4-pyrrolidinopyridine. Synthesis of (S)-3-hydroxymethyl-2-methoxymethoxy-2?-(3-(3,5-bis(trifluoromethyl)phenyl)uryl-benzyl)-1,10-binaphthalene. Synthesis of 1-[3,5-bis(trifluoromethyl) phenyl]-3-(2-pyridyl)thiourea, via reaction with 2-amino pyridine in MeCN.

This Thermo Scientific Chemicals brand product was originally part of the Alfa Aesar product portfolio. Some documentation and label information may refer to the legacy brand. The original Alfa Aesar product / item code or SKU reference has not changed as a part of the brand transition to Thermo Scientific Chemicals.

Applications
3,5-Bis(trifluoromethyl)phenyl isocyanate is used in Chemical derivatization of amino-functionalized model surfaces. Preparation of arylaminothiocarbonylpyridinium zwitterionic salts, via an exothermic reaction with 4-pyrrolidinopyridine. Synthesis of (S)-3-hydroxymethyl-2-methoxymethoxy-2′-(3-(3,5-bis(trifluoromethyl)phenyl)uryl-benzyl)-1,10-binaphthalene. Synthesis of 1-[3,5-bis(trifluoromethyl) phenyl]-3-(2-pyridyl)thiourea, via reaction with 2-amino pyridine in MeCN.

Solubility
Hydrolyzes with water.

Notes
Moisture Sensitive. Protect from heat. Store away from heat and oxidizing agents. Store under dry inert gas. Protect from humidity and water. Incompatible with heat, amines, alcohols and oxidizing agents.

Specifications

Chemical Identifiers

• CAS: 16588-74-2
• Molecular Formula: C9H3F6NO
• Molecular Weight (g/mol): 255.119
• MDL Number: MFCD00013559
• InChI Key: NRSSOFNMWSJECS-UHFFFAOYSA-N
• Synonym: 3,5-bis trifluoromethyl phenylisocyanate, 3,5-bis trifluoromethyl phenyl isocyanate, 1-isocyanato-3,5-bis trifluoromethyl benzene, 3,5-bis trifluoromethyl isocyanate, 3,5-di trifluoromethyl phenyl isocyanate, 3,5-di trifluoromethyl phenylisocyanate, 3,5-bis trifluoromethyl benzenisocyanate, pubchem2735, acmc-209dtj, 3,5-bistrifluorometylphenylisocyanate
• PubChem CID: 2733314
• IUPAC Name: 1-isocyanato-3,5-bis(trifluoromethyl)benzene
• SMILES: C1=C(C=C(C=C1C(F)(F)F)N=C=O)C(F)(F)F

• Density: 1.476
• Boiling Point: 62°C (2 mmHg)
• Flash Point: 67°C (152°F)
• Odor: Pungent
• Refractive Index: 1.43
• Quantity: 1 g
• UN Number: UN2206
• Beilstein: 542272
• Sensitivity: Moisture sensitive
• Solubility Information: Hydrolyzes with water.
• Formula Weight: 255.12
• Percent Purity: 98%
• Chemical Name or Material: 3,5-Bis(trifluoromethyl)phenyl isocyanate

Safety and Handling

Hazard Category	H227-H302+H312+H332-H315-H319-H335
Hazard Statement	GHS H Statement H331-H334-H227-H302-H315-H319-H335 Toxic if inhaled. May cause allergy or asthma symptoms or breathing difficulties if inhaled. Combustible liquid. Harmful if swallowed. Causes skin irritation. Causes serious eye irritation. May cause respiratory irritation.
Precautionary Statement	P210-P235-P261-P264b-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P330-P332+P313-P362-P370+P378q-P501c
DOTInformation	Transport Hazard Class: 6.1; Packing Group: III; Proper Shipping Name: ISOCYANATES, TOXIC, N.O.S.
TSCA	No
Recommended Storage	Keep cold

SDS

RUO – Research Use Only