2-Bromo-1-methyl-4-(trifluoromethyl)benzene

C₈H₆BrF₃CAS 66417-30-9239.04 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₈H₆BrF₃
Molar mass: 239.04 g/mol
Exact mass: 237.9605 Da
logP: 3.78Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed12.5% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 8 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

66417-30-9

SMILES

Cc1ccc(C(F)(F)F)cc1Br

InChIKey

TWWUWLMGYSLODU-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3

Weigh it out

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

Names and synonyms

4 names

Benzene, 2-bromo-1-methyl-4-(trifluoromethyl)-
3-Bromo-4-methylbenzotrifluoride
2-Bromo-1-methyl-4-trifluoromethylbenzene
1-Bromo-2-methyl-5-trifluoromethylbenzene

Work with 2-Bromo-1-methyl-4-(trifluoromethyl)benzene

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

3,4-Dimethylbenzotrifluoride78164-31-564 % similar 2,5-Bis(trifluoromethyl)bromobenzene7617-93-860 % similar 3-Bromo-4-fluorobenzotrifluoride68322-84-958 % similar 2-Methyl-5-(trifluoromethyl)aniline25449-96-156 % similar 3-Bromo-4-chlorobenzotrifluoride454-78-456 % similar 2-Bromo-4-trifluoromethylaniline57946-63-156 % similar 1-Bromo-2-iodo-4-(trifluoromethyl)benzene640280-28-056 % similar 2-Bromo-4-(trifluoromethyl)phenol81107-97-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-5-methylbenzotrifluoride261952-20-9 2-Trifluoromethylbenzyl bromide395-44-8 3-(Trifluoromethyl)benzyl bromide402-23-3 4-(Trifluoromethyl)benzyl bromide402-49-3 2-Methyl-3-(trifluoromethyl)bromobenzene69902-83-6 4-Methyl-3-(trifluoromethyl)bromobenzene86845-27-4 3-Bromo-5-(trifluoromethyl)toluene86845-28-5

Elsewhere

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