3-Acetylphenylboronic acid

C₈H₉BO₃CAS 204841-19-0163.97 g/mol

Open in Covalent MOL file

Boronic acid Ketone

Properties

Molecular formula: C₈H₉BO₃
Molar mass: 163.97 g/mol
Exact mass: 164.0645 Da
logP: -0.43Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 47 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

204841-19-0

SMILES

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

InChIKey

SJGGDZCTGBKBCK-UHFFFAOYSA-N

InChI

InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3

Weigh it out

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

Work with 3-Acetylphenylboronic 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

1,3-Diacetylbenzene6781-42-662 % similar 3-Carboxyphenylboronic acid25487-66-562 % similar 3-(Methylcarbamoyl)benzeneboronic acid832695-88-261 % similar 3-(Dimethylcarbamoyl)phenylboronic acid373384-14-659 % similar 3-Hydroxyacetophenone121-71-156 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-055 % similar 3-(N,N-Diethylaminocarbonyl)phenylboronic acid237413-05-755 % similar 1-(1-Methylethyl) 3-boronobenzoate342002-80-655 % similar

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

Same formula

4-Acetylphenylboronic acid149104-90-5 2,3-Dihydrobenzofuran-5-ylboronic acid227305-69-3 2-Acetylphenylboronic acid308103-40-4

Elsewhere

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