3-Fluoro-4-(methoxycarbonyl)benzeneboronic 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

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

3 names

[3-Fluoro-4-(methoxycarbonyl)phenyl]boronic acid
Benzoic acid, 4-borono-2-fluoro-, 1-methyl ester
3-Fluoro-4-methoxycarbonyl-benzeneboronic acid

Work with 3-Fluoro-4-(methoxycarbonyl)benzeneboronic 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-Ethoxycarbonyl-3-fluorophenylboronic acid874288-38-769 % similar 3-Chloro-4-(methoxycarbonyl)benzeneboronic acid603122-82-366 % similar Methyl 2-fluoro-4-hydroxybenzoate197507-22-563 % similar 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-Bromo-2-fluoro-benzoic acid methyl ester179232-29-259 % similar

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

Same formula

2-Fluoro-4-(methoxycarbonyl)benzeneboronic acid603122-84-5 2-Fluoro-5-(methoxycarbonyl)phenylboronic acid850568-04-6 1-Methyl 2-borono-4-fluorobenzoate850568-05-7 4-Fluoro-3-(methoxycarbonyl)phenylboronic acid874219-35-9

Elsewhere

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