[3-Fluoro-4-(methoxycarbonyl)phenyl]boronic acid

C₈H₈BFO₄CAS 505083-04-5197.96 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid Ester

Properties

Molecular formula: C₈H₈BFO₄
Molar mass: 197.96 g/mol
Exact mass: 198.0500 Da
logP: -0.71Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Identifiers

CAS number

505083-04-5

SMILES

COC(=O)c1ccc(B(O)O)cc1F

InChIKey

YZYGXFXSMDUXJT-UHFFFAOYSA-N

InChI

InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 4-borono-2-fluoro-, 1-methyl ester
3-Fluoro-4-methoxycarbonyl-benzeneboronic acid

Work with [3-Fluoro-4-(methoxycarbonyl)phenyl]boronic 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

1-Methyl 5-borono-2-chlorobenzoate874219-45-162 % similar Methyl 2,4-difluorobenzoate106614-28-262 % similar Dimethyl 2-fluoroterephthalate5292-47-762 % similar 4-Carboxy-3-fluorophenylboronic acid120153-08-460 % similar 4-(Methoxycarbonyl)phenylboronic acid99768-12-456 % similar 1-Ethyl 5-borono-2-fluorobenzoate874219-36-054 % similar Methyl 2-fluorobenzoate394-35-454 % similar 4-Fluoro-3-methoxyphenylboronic acid854778-31-751 % similar

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

Same formula

1-Methyl 2-borono-4-fluorobenzoate850568-05-7

Elsewhere

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