3-Bromo-4-fluorobenzoic acid

C7H4BrFO2CAS 1007-16-5219.01 g/mol

Open in Covalent MOL file
OHOFBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H4BrFO2
Molar mass
219.01 g/mol
Exact mass
217.9379 Da
Melting point
156 °C
logP
2.29Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 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
1007-16-5
SMILES
O=C(O)c1ccc(F)c(Br)c1
InChIKey
ONELILMJNOWXSA-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)

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Names and synonyms

1 names
  • Benzoic acid, 3-bromo-4-fluoro-

Work with 3-Bromo-4-fluorobenzoic 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

3,4-Difluorobenzoic acid455-86-768 % similar 3,4-Dibromobenzoic acid619-03-468 % similar Bromoterephthalic acid586-35-664 % similar 3-Bromo-4,5-difluorobenzoic acid1244642-73-663 % similar 3-Bromo-4-hydroxybenzoic acid14348-41-562 % similar 4-Fluoro-3-hydroxybenzoic acid51446-31-262 % similar 3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-461 % similar 1-(3-Bromo-4-fluorophenyl)ethanone1007-15-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-4-fluorobenzoic acid1006-41-3 4-Bromo-2-fluorobenzoic acid112704-79-7 2-Bromo-3-fluorobenzoic acid132715-69-6 5-Bromo-2-fluorobenzoic acid146328-85-0 4-Bromo-3-fluorobenzoic acid153556-42-4 3-Bromo-2-fluorobenzoic acid161957-56-8 3-Bromo-5-fluorobenzoic acid176548-70-2 2-Bromo-6-fluorobenzoic acid2252-37-1

Elsewhere

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