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

Warning

H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 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

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

Weigh it out

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

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-Methoxycarbonylphenylboronic acid99768-12-456 % similar 4-Fluoro-3-methoxyphenylboronic acid854778-31-755 % similar 3-(Methoxycarbonyl)benzeneboronic acid99769-19-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Fluoro-4-(methoxycarbonyl)benzeneboronic 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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