4-Carboxy-2-fluorobenzeneboronic acid

C₇H₆BFO₄CAS 851335-07-4183.93 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid Carboxylic acid

Properties

Molecular formula: C₇H₆BFO₄
Molar mass: 183.93 g/mol
Exact mass: 184.0343 Da
logP: -0.80Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

851335-07-4

SMILES

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

InChIKey

TVNVDRMGOOLVOX-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BFO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,(H,10,11)

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

Names and synonyms

1 names

4-(Dihydroxyboranyl)-3-fluorobenzoic acid

Work with 4-Carboxy-2-fluorobenzeneboronic 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

3,4-Difluorobenzoic acid455-86-764 % similar 4-Borono-3-chlorobenzoic acid851335-09-662 % similar 2-Fluoro-4-(methoxycarbonyl)benzeneboronic acid603122-84-560 % similar 3-Fluoro-4-hydroxybenzoic acid350-29-858 % similar 3-Borono-4-chlorobenzoic acid913835-75-358 % similar 4-Bromo-3-fluorobenzoic acid153556-42-457 % similar 3-Fluoro-p-toluic acid350-28-757 % similar 4-Chloro-3-fluorobenzoic acid403-17-857 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Carboxy-3-fluorophenylboronic acid120153-08-4 3-Carboxy-4-fluorophenylboronic acid872460-12-3 3-Borono-4-fluorobenzoic acid874219-59-7 2-Borono-5-fluorobenzoic acid874290-63-8

Elsewhere

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