chempirical

Methyl 4-bromo-2,6-difluorobenzoate

C8H5BrF2O2CAS 773134-11-5251.03 g/mol

Open in Covalent MOL file
OOFBrF
Aryl halideEster

Properties

Molecular formula
C8H5BrF2O2
Molar mass
251.03 g/mol
Exact mass
249.9441 Da
logP
2.51Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
773134-11-5
SMILES
COC(=O)c1c(F)cc(Br)cc1F
InChIKey
JBXJLZRTTCGLNR-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrF2O2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,1H3

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Names and synonyms

1 names
  • Benzoic acid, 4-bromo-2,6-difluoro-, methyl ester

Work with Methyl 4-bromo-2,6-difluorobenzoate

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

Methyl 5-bromo-3-fluoropyridine-2-carboxylate1211538-72-561 % similar Methyl 3,5-dibromobenzoate51329-15-859 % similar Dimethyl 5-bromoisophthalate51760-21-559 % similar 4-Bromo-2,6-difluorobenzoic acid183065-68-151 % similar Methyl 3-bromo-4-fluorobenzoate82702-31-651 % similar Methyl 3-bromo-5-iodobenzoate188813-07-250 % similar Methyl 3,4-difluorobenzoate369-25-549 % similar Methyl 3-bromobenzoate618-89-349 % similar

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

Elsewhere

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