4-Fluoro-3-(methoxycarbonyl)phenylboronic acid

C₈H₈BFO₄CAS 874219-35-9197.96 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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

874219-35-9

SMILES

B(C1=CC(=C(C=C1)F)C(=O)OC)(O)O

InChIKey

GQBWFAIHGHHNMM-UHFFFAOYSA-N

InChI

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

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Names and synonyms

1 names

4-Fluoro-3-(methoxycarbonyl)benzeneboronic acid

Work with 4-Fluoro-3-(methoxycarbonyl)phenylboronic 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-Ethyl 5-borono-2-fluorobenzoate874219-36-069 % similar 1-Methyl 5-borono-2-chlorobenzoate874219-45-166 % similar 3-Chloro-4-(methoxycarbonyl)benzeneboronic acid603122-82-362 % similar 3-Carboxy-4-fluorophenylboronic acid872460-12-360 % similar 3-(Aminocarbonyl)-4-fluorobenzeneboronic acid874219-34-859 % similar 4-(Methoxycarbonyl)phenylboronic acid99768-12-456 % similar 4-Fluoro-3-methoxyphenylboronic acid854778-31-755 % similar 4-Ethoxycarbonyl-3-fluorophenylboronic acid874288-38-754 % similar

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

Same formula

[3-Fluoro-4-(methoxycarbonyl)phenyl]boronic acid505083-04-5 2-Fluoro-4-(methoxycarbonyl)benzeneboronic acid603122-84-5 2-Fluoro-5-(methoxycarbonyl)phenylboronic acid850568-04-6 1-Methyl 2-borono-4-fluorobenzoate850568-05-7

Elsewhere

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