3-Bromo-2,6-difluorobenzoic acid

C7H3BrF2O2CAS 28314-81-0237.00 g/mol

Open in Covalent MOL file
OHOFBrF
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H3BrF2O2
Molar mass
237.00 g/mol
Exact mass
235.9284 Da
Melting point
137–139 °C
logP
2.43Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
28314-81-0
SMILES
O=C(O)c1c(F)ccc(Br)c1F
InChIKey
WEBVJSPIUIPJKV-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF2O2/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2H,(H,11,12)

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Names and synonyms

1 names
  • Benzoic acid, 3-bromo-2,6-difluoro-

Work with 3-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

2,3,6-Trifluorobenzoic acid2358-29-471 % similar 2-Bromo-6-fluorobenzoic acid2252-37-165 % similar 3,6-Difluorophthalic acid651-97-863 % similar 3-Amino-2,6-difluorobenzoic acid83141-11-163 % similar 3-Chloro-2,6-difluorobenzoic acid225104-76-761 % similar 3-Bromo-2-fluorobenzoic acid161957-56-856 % similar 2,6-Difluorobenzoic acid385-00-255 % similar 3-Bromo-4-fluorobenzoic acid1007-16-554 % 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-2,6-difluorobenzoic acid183065-68-1 4-Bromo-2,3-difluorobenzoic acid194804-91-6 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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