Skip to Content
Merck
All Photos(1)

Documents

Safety Information

472220

Sigma-Aldrich

4-Fluoro-3-(trifluoromethyl)phenyl isocyanate

97%

Sign Into View Organizational & Contract Pricing
All Photos(1)

About This Item

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

Assay

97%

refractive index

n20/D 1.461 (lit.)

bp

48 °C/1 mmHg (lit.)

density

1.44 g/mL at 25 °C (lit.)

SMILES string

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

InChI

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

InChI key

OPPYFFRLKJUEOS-UHFFFAOYSA-N

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

Signal Word

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 Code

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

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

472220-2G-A:
472220-VAR-A:
472220-BULK-A:
472220-500MG-A:

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

Already Own This Product?

Find documentation for the products that you have recently purchased in the Document Library.

Visit the Document Library

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)
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)

Our team of scientists has experience in all areas of research including Life Science, Material Science, Chemical Synthesis, Chromatography, Analytical and many others.

Contact Technical Service