1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene

C₈H₃ClF₃NOCAS 50528-86-4221.56 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 swallowed97.8% of notifiers
H312 Harmful in contact with skin89.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled10.9% of notifiers
H332 Harmful if inhaled89.1% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled17.4% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 46 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, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

50528-86-4

SMILES

O=C=Nc1cc(C(F)(F)F)ccc1Cl

InChIKey

WEPYOPYMWSHRIW-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzene, 1-chloro-2-isocyanato-4-(trifluoromethyl)-
2-Chloro-5-(trifluoromethyl)phenyl isocyanate
6-Chloro-α,α,α-trifluoro-m-tolyl isocyanate
2-Chloro-1-isocyanato-5-trifluoromethyl-benzene

Work with 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene

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-2-isothiocyanato-4-(trifluoromethyl)benzene23165-49-368 % similar 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate69922-27-665 % similar 2,5-Dichlorophenyl isocyanate5392-82-558 % similar 4-(Trifluoromethyl)phenyl isocyanate1548-13-657 % similar 3-(Trifluoromethyl)phenyl isocyanate329-01-157 % similar 2-Chlorophenyl isocyanate3320-83-054 % similar 3,4-Dichlorobenzotrifluoride328-84-753 % similar 3,5-Bis(trifluoromethyl)phenyl isocyanate16588-74-253 % 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 4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-6

Elsewhere

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