3-Bromo-5-(trifluoromethoxy)benzoicacid

C₈H₄BrF₃O₃CAS 453565-90-7285.02 g/mol

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Alkyl halide Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₄BrF₃O₃
Molar mass: 285.02 g/mol
Exact mass: 283.9296 Da
logP: 3.05Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

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

453565-90-7

SMILES

C1=C(C=C(C=C1OC(F)(F)F)Br)C(=O)O

InChIKey

OYWFMHKHBDYTKB-UHFFFAOYSA-N

InChI

InChI=1S/C8H4BrF3O3/c9-5-1-4(7(13)14)2-6(3-5)15-8(10,11)12/h1-3H,(H,13,14)

Weigh it out

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Names and synonyms

1 names

3-Bromo-5-(trifluoromethoxy)benzoic acid

Work with 3-Bromo-5-(trifluoromethoxy)benzoicacid

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-Chloro-5-(trifluoromethoxy)benzoic acid433926-46-668 % similar 3-(Trifluoromethoxy)benzoic acid1014-81-962 % similar 1,3-Dibromo-5-(trifluoromethoxy)benzene207226-31-161 % similar 3-Bromo-5-methoxybenzoic acid157893-14-661 % similar 4-(Trifluoromethoxy)benzoic acid330-12-159 % similar 5-Bromo-1,3-benzenedicarboxylic acid23351-91-958 % similar 3,5-Dibromobenzoic acid618-58-658 % similar 3-Bromo-5-(trifluoromethyl)benzoic acid328-67-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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