4-Fluoro-3-(trifluoromethyl)phenyl isocyanate

C₈H₃F₄NOCAS 139057-86-6205.11 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Isocyanate

Properties

Molecular formula: C₈H₃F₄NO
Molar mass: 205.11 g/mol
Exact mass: 205.0151 Da
logP: 2.81Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

139057-86-6

SMILES

C1=CC(=C(C=C1N=C=O)C(F)(F)F)F

InChIKey

OPPYFFRLKJUEOS-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-667 % similar 3,4-Difluorophenyl isocyanate42601-04-764 % similar 3-Chloro-4-fluorophenyl isocyanate50529-33-458 % similar 4-(Trifluoromethyl)phenyl isocyanate1548-13-654 % similar 3-(Trifluoromethyl)phenyl isocyanate329-01-154 % similar 3-Fluoro-4-methylphenyl isocyanate102561-42-253 % similar 3,5-Bis(trifluoromethyl)phenyl isocyanate16588-74-250 % similar 4-Chloro-1-fluoro-2-(trifluoromethyl)benzene89634-74-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-5-(trifluoromethyl)phenyl isocyanate69922-27-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook