4-Chloro-2-(trifluoromethyl)phenyl isocyanate

C₈H₃ClF₃NOCAS 16588-69-5221.56 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
logP: 3.33Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin90.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled11.6% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 43 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

16588-69-5

SMILES

C1=CC(=C(C=C1Cl)C(F)(F)F)N=C=O

InChIKey

SBDPJLJFODHSFF-UHFFFAOYSA-N

InChI

InChI=1S/C8H3ClF3NO/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H

Weigh it out

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

Work with 4-Chloro-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 isocyanate2285-12-358 % similar 2,4-Dichlorophenyl isocyanate2612-57-958 % similar 2,5-Dichlorophenyl isocyanate5392-82-554 % similar 5-Chloro-2-methylphenyl isocyanate40411-27-651 % similar 1,4-Dichloro-2-(trifluoromethyl)benzene320-50-350 % similar 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate139057-86-649 % similar 4-Chloro-1-fluoro-2-(trifluoromethyl)benzene89634-74-249 % similar 4-Chloro-2-isocyanato-1-methoxybenzene55440-54-548 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloro-4-(trifluoromethoxy)benzonitrile129604-26-8 4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-6 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-4

Elsewhere

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