3-Bromocumene

C₉H₁₁BrCAS 5433-01-2199.09 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₉H₁₁Br
Molar mass: 199.09 g/mol
Exact mass: 198.0044 Da
logP: 3.57Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Warning

H227 Combustible liquid14.3% of notifiers
H302 Harmful if swallowed14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation14.3% of notifiers
H400 Very toxic to aquatic life14.3% of notifiers
H410 Very toxic to aquatic life with long lasting effects14.3% of notifiers
H411 Toxic to aquatic life with long lasting effects57.1% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403, P403+P233, P405, P501

Identifiers

CAS number

5433-01-2

SMILES

CC(C)C1=CC(=CC=C1)Br

InChIKey

GBSGGFCCQZUXNB-UHFFFAOYSA-N

InChI

InChI=1S/C9H11Br/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,1-2H3

Weigh it out

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

Names and synonyms

1 names

1-Bromo-3-isopropylbenzene

Work with 3-Bromocumene

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

1,3-Diisopropylbenzene99-62-765 % similar (1S)-1-(3-Bromophenyl)ethan-1-ol134615-22-862 % similar (+)-1-(3-Bromophenyl)ethanol134615-24-062 % similar (S)-1-(3-Bromophenyl)ethylamine139305-96-762 % similar (R)-1-(3-Bromophenyl)ethanamine176707-77-062 % similar 1-(3-Bromophenyl)ethanol52780-14-062 % similar 1,3-Dibromo-5-(propan-2-yl)benzene62655-20-360 % similar M-Cymene535-77-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-2-phenylpropane1459-00-3 2-Bromo-1-phenylpropane2114-39-8 3,5-Dimethylbenzyl bromide27129-86-8 1-Bromo-2,4,5-trimethylbenzene5469-19-2 Mesityl bromide576-83-0 1-Bromo-4-isopropylbenzene586-61-8 1-Bromo-4-propylbenzene588-93-2 1-Bromo-3-phenylpropane637-59-2

Elsewhere

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