4-Bromo-5-fluoro-2-nitrobenzoic acid

C7H3BrFNO4CAS 1020717-99-0264.01 g/mol

Open in Covalent MOL file
OHOFBrN+OO−
Aryl halideCarboxylic acidNitro

Properties

Molecular formula
C7H3BrFNO4
Molar mass
264.01 g/mol
Exact mass
262.9229 Da
logP
2.19Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 8 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
1020717-99-0
SMILES
O=C(O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIKey
JZVCMOJSPCGLTC-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrFNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12)

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Names and synonyms

1 names
  • Benzoic acid, 4-bromo-5-fluoro-2-nitro-

Work with 4-Bromo-5-fluoro-2-nitrobenzoic 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

4,5-Difluoro-2-nitrobenzoic acid20372-63-876 % similar 2,5-Difluoro-4-nitrobenzoic acid116465-48-666 % similar 2,4-Difluoro-5-nitrobenzoic acid153775-33-862 % similar 4-Bromo-2,5-difluorobenzoic acid28314-82-162 % similar 1-Bromo-2,4-difluoro-5-nitrobenzene345-24-462 % similar 1,4-Dibromo-2-fluoro-5-nitrobenzene366496-33-562 % similar 4-Fluoro-2-nitrobenzoic acid394-01-458 % similar 4-Bromo-2,5-difluoronitrobenzene167415-27-257 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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