2-(Trifluoromethyl)phenyl isocyanate

C₈H₄F₃NOCAS 2285-12-3187.12 g/mol

Open in Covalent MOL file

Alkyl halide Isocyanate

Properties

Molecular formula: C₈H₄F₃NO
Molar mass: 187.12 g/mol
Exact mass: 187.0245 Da
Boiling point: 70–72 °C (at 20 Torr)
logP: 2.67Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H226 Flammable liquid and vapor54.9% of notifiers
H315 Causes skin irritation54.9% of notifiers
H319 Causes serious eye irritation54.9% of notifiers
H335 May cause respiratory irritation52.4% of notifiers

Aggregated from 82 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

2285-12-3

SMILES

O=C=Nc1ccccc1C(F)(F)F

InChIKey

GZWGTVZRRFPVAS-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzene, 1-isocyanato-2-(trifluoromethyl)-
Isocyanic acid, α,α,α-trifluoro-o-tolyl ester
1-Isocyanato-2-(trifluoromethyl)benzene
o-(Trifluoromethyl)phenyl isocyanate
α,α,α-Trifluoro-o-tolyl isocyanate

Work with 2-(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

2-(Trifluoromethyl)phenyl isothiocyanate1743-86-863 % similar 4-Chloro-2-(trifluoromethyl)phenyl isocyanate16588-69-558 % similar 2-Fluorophenyl isocyanate16744-98-253 % similar 2-(Trifluoromethoxy)phenyl isocyanate182500-26-153 % similar 2-Bromophenyl isocyanate1592-00-350 % similar 1-Iodo-2-isocyanatobenzene128255-31-248 % similar 2-Chlorophenyl isocyanate3320-83-048 % similar 2-Methylphenyl isocyanate614-68-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-8 4-(Trifluoromethyl)phenyl isocyanate1548-13-6 4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-3 3-(Trifluoromethyl)phenyl isocyanate329-01-1 4-(Trifluoromethoxy)benzonitrile332-25-2 3-(Trifluoromethoxy)benzonitrile52771-22-9 2-(Trifluoromethoxy)benzonitrile63968-85-4

Elsewhere

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