3-Chloro-4-(trifluoromethoxy)benzonitrile

C₈H₃ClF₃NOCAS 129604-26-8221.56 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ether Nitrile

Properties

Molecular formula: C₈H₃ClF₃NO
Molar mass: 221.56 g/mol
Exact mass: 220.9855 Da
logP: 3.11Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

129604-26-8

SMILES

C1=CC(=C(C=C1C#N)Cl)OC(F)(F)F

InChIKey

ITKCOGUNHYXLND-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-Chloro-4-(trifluoromethoxy)benzonitrile

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-(Trifluoromethoxy)-1,4-benzenedicarbonitrile175278-16-762 % similar 3-Chloro-4-methoxybenzonitrile102151-33-759 % similar 4-Amino-3-(trifluoromethoxy)benzonitrile175278-23-659 % similar 3-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-155 % similar 3,4-Dichlorobenzonitrile6574-99-853 % similar 4-(Trifluoromethoxy)benzonitrile332-25-253 % similar 3-Chloro-4-fluorobenzonitrile117482-84-551 % similar 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

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

Elsewhere

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