4-Bromo-2,6-difluorobenzoic acid

C₇H₃BrF₂O₂CAS 183065-68-1237.00 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₃BrF₂O₂
Molar mass: 237.00 g/mol
Exact mass: 235.9284 Da
Melting point: 196–198 °C
logP: 2.43Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed81.2% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 48 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

183065-68-1

SMILES

O=C(O)c1c(F)cc(Br)cc1F

InChIKey

IRHPJGPQWZEZRX-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 4-bromo-2,6-difluoro-
2,6-Difluoro-4-bromobenzoic acid

Work with 4-Bromo-2,6-difluorobenzoic 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

3,3',5,5'-Tetrafluorobiphenyl-4,4'-dicarboxylic acid31381-91-668 % similar 2,4,6-Trifluorobenzoic acid28314-80-966 % similar 5-Bromo-2,3-difluorobenzoic acid887585-64-064 % similar 2,6-Difluoro-4-hydroxybenzoic acid214917-68-763 % similar 4-Bromo-2-fluorobenzoic acid112704-79-761 % similar 2,4,6-Tribromobenzoic acid633-12-560 % similar 2-Amino-5-bromo-3-fluorobenzoic acid874784-14-260 % similar 5-Bromo-3-fluoropicolinic acid669066-91-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-4,5-difluorobenzoic acid1244642-73-6 4-Bromo-2,2-difluoro-1,3-benzodioxole144584-66-7 2-Bromo-3,4-difluorobenzoic acid170108-05-1 4-Bromo-2,3-difluorobenzoic acid194804-91-6 3-Bromo-2,6-difluorobenzoic acid28314-81-0 4-Bromo-2,5-difluorobenzoic acid28314-82-1 5-Bromo-2,4-difluorobenzoic acid28314-83-2 5-Bromo-2,2-difluorobenzodioxole33070-32-5

Elsewhere

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