2-(4-Bromophenyl)-2-methylpropanenitrile

C₁₀H₁₀BrNCAS 101184-73-0224.10 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₁₀H₁₀BrN
Molar mass: 224.10 g/mol
Exact mass: 222.9997 Da
logP: 3.25Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302+H332 Harmful if swallowed or if inhaled95% of notifiers
H302 Harmful if swallowed100% of notifiers
H332 Harmful if inhaled100% of notifiers
H411 Toxic to aquatic life with long lasting effects95% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P273, P301+P317, P304+P340, P317, P330, P391, P501

Identifiers

CAS number

101184-73-0

SMILES

CC(C)(C#N)C1=CC=C(C=C1)Br

InChIKey

DABJLFKRJWUXMV-UHFFFAOYSA-N

InChI

InChI=1S/C10H10BrN/c1-10(2,7-12)8-3-5-9(11)6-4-8/h3-6H,1-2H3

Weigh it out

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

Work with 2-(4-Bromophenyl)-2-methylpropanenitrile

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-(4-Aminophenyl)-2-methylpropanenitrile115279-57-760 % similar 1-Bromo-4-tert-butylbenzene3972-65-456 % similar 1-(4-Bromophenyl)cyclopropanecarbonitrile124276-67-155 % similar 4-Bromo-4'-(tert-butyl)biphenyl162258-89-150 % similar Anastrozole 5-methyl analog120511-72-047 % similar 2,2'-(5-Bromomethyl-1,3-phenylene)di(2-methylpropiononitrile)120511-84-446 % similar 1-Bromo-4-(1,1-difluoroethyl)benzene1000994-95-545 % similar 2-(4-Bromophenyl)propan-2-ol2077-19-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(2-Bromoethyl)indole3389-21-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook