4-Chloro-3-(trifluoromethyl)phenyl isocyanate

C₈H₃ClF₃NOCAS 327-78-6221.56 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Isocyanate

Properties

Molecular formula: C₈H₃ClF₃NO
Molar mass: 221.56 g/mol
Exact mass: 220.9855 Da
Boiling point: 86–89 °C (at 14 Torr)
logP: 3.33Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed98% of notifiers
H312 Harmful in contact with skin86% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation94% of notifiers
H332 Harmful if inhaled94% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled14% of notifiers
H335 May cause respiratory irritation96% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

327-78-6

SMILES

O=C=Nc1ccc(Cl)c(C(F)(F)F)c1

InChIKey

NBJZEUQTGLSUOB-UHFFFAOYSA-N

InChI

InChI=1S/C8H3ClF3NO/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.

Names and synonyms

7 names

Benzene, 1-chloro-4-isocyanato-2-(trifluoromethyl)-
Isocyanic acid, 4-chloro-α,α,α-trifluoro-m-tolyl ester
1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene
3-Trifluoromethyl-4-chlorophenyl isocyanate
4-Chloro-α,α,α-trifluoro-m-tolyl isocyanate
4-Chloro-1-isocyanato-3-trifluoromethylbenzene
1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene

Work with 4-Chloro-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

1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-269 % similar 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate139057-86-667 % similar 3,4-Dichlorophenyl isocyanate102-36-361 % similar 4-(Trifluoromethyl)phenyl isocyanate1548-13-654 % similar 3-(Trifluoromethyl)phenyl isocyanate329-01-154 % similar 3-Chloro-4-fluorophenyl isocyanate50529-33-454 % similar 1,4-Dichloro-2-(trifluoromethyl)benzene320-50-351 % similar 2,4-Bis(trifluoromethyl)chlorobenzene327-76-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloro-4-(trifluoromethoxy)benzonitrile129604-26-8 4-Chloro-2-(trifluoromethyl)phenyl isocyanate16588-69-5 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-4

Elsewhere

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