3-Bromo-5-(trifluoromethyl)toluene

C₈H₆BrF₃CAS 86845-28-5239.04 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

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

86845-28-5

SMILES

CC1=CC(=CC(=C1)Br)C(F)(F)F

InChIKey

ZDAIYLXHTGIUGY-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-Bromo-5-methylbenzotrifluoride

Work with 3-Bromo-5-(trifluoromethyl)toluene

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-Bromo-3,5-bis(trifluoromethyl)benzene328-70-168 % similar 1,3-Dibromo-5-(trifluoromethyl)benzene401-84-368 % similar 3,5-Bis(trifluoromethyl)toluene75462-61-268 % similar 3-Bromo-5-fluorobenzotrifluoride130723-13-657 % similar 3,5-Dibromotoluene1611-92-356 % similar 5-Bromo-M-xylene556-96-756 % similar 3-Bromo-5-(trifluoromethyl)aniline54962-75-355 % similar 1-Bromo-3-chloro-5-(trifluoromethyl)benzene928783-85-155 % 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-Bromo-1-methyl-4-(trifluoromethyl)benzene66417-30-9 2-Methyl-3-(trifluoromethyl)bromobenzene69902-83-6 4-Methyl-3-(trifluoromethyl)bromobenzene86845-27-4

Elsewhere

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