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Merck
CN

159387

3-(Trifluoromethyl)phenyl isocyanate

97%

Synonym(s):

α,α,α-Trifluoro-m-tolyl isocyanate

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About This Item

Linear Formula:
CF3C6H4NCO
CAS Number:
329-01-1
Molecular Weight:
187.12
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24849812
EC Number:
206-341-3
Beilstein/REAXYS Number:
744880
MDL number:
MFCD00002020
Assay:
97%

Key Documents

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InChI key

SXJYSIBLFGQAND-UHFFFAOYSA-N

InChI

1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H

SMILES string

FC(F)(F)c1cccc(c1)N=C=O

vapor pressure

2.44 psi ( 20 °C)

assay

97%

Quality Level

100

bp

54 °C/11 mmHg (lit.)

density

1.359 g/mL at 25 °C (lit.)

functional group

fluoro, isocyanate

storage temp.

2-8°C

Related Categories

Application

3-(Trifluoromethyl)phenyl isocyanate (α,α,α-Trifluoro-m-tolyl isocyanate) was used in the preparation of (S)-3-hydroxymethyl-2-methoxymethoxy-2′-(3-(3-(trifluoromethyl)phenyl)uryl-benzyl)-1,1′-binaphthalene. It was also used in the preparation of cholesteryl trifluoromethylphenyl carbamate.

signalword

Danger

Hazard Classifications

Acute Tox. 1 Inhalation - Acute Tox. 3 Dermal - Acute Tox. 4 Oral - Aquatic Chronic 2 - Eye Dam. 1 - Flam. Liq. 3 - Skin Irrit. 2 - Skin Sens. 1A - STOT SE 3

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk

WGK 2

flash_point_f

136.4 °F - closed cup

flash_point_c

58 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
13701BJ
03807CH
19202DQ
17817TQ
17006LI

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The Interaction of Amphotericin B with Cholesteryl Trifluoromethylphenyl-carbamate.
Vijan LE, et al.
Revista de Chimie (Bucharest, Romania), 60(2), 142-146 (2009)
Effects of ring substituents on enantioselective recognition of amino alcohols and acids in uryl-based binol receptors.
Nandhakumar R, et al.
Tetrahedron, 64(33), 7704-7708 (2008)
Carlos Juan et al.
Antimicrobial agents and chemotherapy, 54(2), 846-851 (2009-11-26)
The activity of the new cephalosporin CXA-101 (CXA), previously designated FR264205, was evaluated against a collection of 236 carbapenem-resistant P. aeruginosa isolates, including 165 different clonal types, from a Spanish multicenter (127-hospital) study. The MICs of CXA were compared to

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