3-Cyanobenzoyl chloride

C₈H₄ClNOCAS 1711-11-1165.58 g/mol

Open in Covalent MOL file

Acyl halide Nitrile

Properties

Molecular formula: C₈H₄ClNO
Molar mass: 165.58 g/mol
Exact mass: 164.9981 Da
logP: 1.94Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed95.2% of notifiers
H312 Harmful in contact with skin95.2% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage92.9% of notifiers
H332 Harmful if inhaled95.2% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

1711-11-1

SMILES

C1=CC(=CC(=C1)C(=O)Cl)C#N

InChIKey

RPESZQVUWMFBEO-UHFFFAOYSA-N

InChI

InChI=1S/C8H4ClNO/c9-8(11)7-3-1-2-6(4-7)5-10/h1-4H

Weigh it out

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

Work with 3-Cyanobenzoyl chloride

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

Isophthaloyl chloride99-63-862 % similar 3-Cyanobenzoic acid1877-72-160 % similar 3-Acetylbenzonitrile6136-68-160 % similar Methyl m-cyanobenzoate13531-48-155 % similar 3-(2-Bromoacetyl)benzonitrile50916-55-755 % similar 3-Chlorobenzoyl chloride618-46-255 % similar Benzoyl chloride98-88-453 % similar 3-Fluorobenzoyl chloride1711-07-553 % similar

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

Same formula

4-Cyanobenzoyl chloride6068-72-0

Elsewhere

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