3-Bromo-4-(trifluoromethyl)benzoic acid

C₈H₄BrF₃O₂CAS 581813-17-4269.02 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₄BrF₃O₂
Molar mass: 269.02 g/mol
Exact mass: 267.9347 Da
logP: 3.17Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

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

Aggregated from 3 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

581813-17-4

SMILES

C1=CC(=C(C=C1C(=O)O)Br)C(F)(F)F

InChIKey

OWNPWXHFRGDHMC-UHFFFAOYSA-N

InChI

InChI=1S/C8H4BrF3O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)

Weigh it out

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Work with 3-Bromo-4-(trifluoromethyl)benzoic acid

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-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-767 % similar 3-Amino-4-(trifluoromethyl)benzoic acid125483-00-365 % similar 3,4-Dibromobenzoic acid619-03-464 % similar 4-Hydroxy-3-(trifluoromethyl)benzoic acid220239-68-962 % similar 4-Fluoro-3-(trifluoromethyl)benzoic acid67515-55-362 % similar 3-Bromo-4-fluorobenzoic acid1007-16-561 % similar 3-Nitro-4-(trifluoromethyl)benzoic acid116965-16-361 % similar 4-Chloro-3-(trifluoromethyl)benzoic acid1737-36-661 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-5-(trifluoromethyl)benzoic acid1483-56-3 4-Bromo-3-(trifluoromethyl)benzoic acid161622-14-6 2-Bromo-3-(trifluoromethyl)benzoic acid177420-63-2 4-Bromo-2-(trifluoromethoxy)benzaldehyde220996-80-5 4-Bromo-2-(trifluoromethyl) benzoic acid320-31-0 3-Bromo-5-(trifluoromethyl)benzoic acid328-67-6 2-Bromo-4-(trifluoromethyl)benzoic acid328-89-2 5-Bromo-2-trifluoromethylbenzoic acid654-97-7

Elsewhere

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