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Merck
CN

472220

4-Fluoro-3-(trifluoromethyl)phenyl isocyanate

97%

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About This Item

Linear Formula:
FC6H3(CF3)NCO
CAS Number:
139057-86-6
Molecular Weight:
205.11
UNSPSC Code:
12352100
PubChem Substance ID:
24870790
MDL number:
MFCD00673072
Assay:
97%

Key Documents

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InChI

1S/C8H3F4NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H

SMILES string

Fc1ccc(cc1C(F)(F)F)N=C=O

InChI key

OPPYFFRLKJUEOS-UHFFFAOYSA-N

assay

97%

refractive index

n20/D 1.461 (lit.)

bp

48 °C/1 mmHg (lit.)

density

1.44 g/mL at 25 °C (lit.)

functional group

fluoro, isocyanate

Application

4-Fluoro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of the following:
  • pyrazine and pyrimidine analogs of biarylamines
  • N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N′-[4- fluoro-3-(trifluoromethyl)phenyl]-N-[2-(3(R)-hydroxy-1-pyrrolidinyl]ethyl]urea
  • N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N′-[4- fluoro-3-(trifluoromethyl)phenyl]-N-[2-(4-methyl-1-piperazinyl)- ethyl]urea

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

target_organs

Respiratory system

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

176.0 °F - closed cup

flash_point_c

80 °C - closed cup

ppe

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

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Certificates of Analysis (COA)

Lot/Batch Number
07998LJV
09411BJ
06616HE
11930MS
11323KO

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Bicyclic [4.1. 0] heptanes as phenyl replacements for melanin concentrating hormone receptor antagonists.
Xu, Ruo, et al.
Bioorganic & Medicinal Chemistry, 14(10), 3285-3299 (2006)
Discovery of orally efficacious melanin-concentrating hormone receptor-1 antagonists as antiobesity agents. Synthesis, SAR, and biological evaluation of bicyclo [3.1. 0] hexyl ureas.
McBriar MD, et al.
Journal of Medicinal Chemistry, 49(7), 2294-2310 (2006)

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