2-(4-Bromobenzenesulfonyl)acetonitrile

C₈H₆BrNO₂SCAS 126891-45-0260.10 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Sulfone

Properties

Molecular formula: C₈H₆BrNO₂S
Molar mass: 260.10 g/mol
Exact mass: 258.9303 Da
logP: 1.75Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

126891-45-0

SMILES

C1=CC(=CC=C1S(=O)(=O)CC#N)Br

InChIKey

KSKSEVVFIOHIAT-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2

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Names and synonyms

1 names

4-Bromobenzenesulphonylacetonitrile

Work with 2-(4-Bromobenzenesulfonyl)acetonitrile

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

(Phenylsulfonyl)acetonitrile7605-28-967 % similar 4-Chlorophenylsulfonylacetonitrile1851-09-864 % similar (4-Fluorobenzenesulfonyl)acetonitrile32083-66-264 % similar 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-964 % similar (4-Bromophenyl)acetonitrile16532-79-945 % similar 2-Pyridinesulfonylacetonitrile170449-34-045 % similar Thiophene-2-sulfonylacetonitrile175137-62-945 % similar 3-(4-Bromophenyl)propionitrile57775-08-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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