3-Isopropylbenzeneboronic acid

C₉H₁₃BO₂CAS 216019-28-2164.01 g/mol

Open in Covalent MOL file

Boronic acid

Properties

Molecular formula: C₉H₁₃BO₂
Molar mass: 164.01 g/mol
Exact mass: 164.1009 Da
logP: 0.49Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H317 May cause an allergic skin reaction11.1% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

216019-28-2

SMILES

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

InChIKey

QSWLFBMVIGQONC-UHFFFAOYSA-N

InChI

InChI=1S/C9H13BO2/c1-7(2)8-4-3-5-9(6-8)10(11)12/h3-7,11-12H,1-2H3

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Names and synonyms

1 names

3-Isopropylphenylboronic acid

Work with 3-Isopropylbenzeneboronic 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-Benzenediboronic acid4612-28-658 % similar 1,3-Diisopropylbenzene99-62-758 % similar 3-Methylphenylboronic acid17933-03-852 % similar 3-Isopropylphenol618-45-152 % similar 3-Isopropoxybenzeneboronic acid216485-86-851 % similar M-Cymene535-77-348 % similar 3-Chlorophenylboronic acid63503-60-648 % similar 3-Fluorophenylboronic acid768-35-448 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4-Propylphenyl)boronic acid134150-01-9 4-Isopropylphenylboronic acid16152-51-5 2,4,6-Trimethylbenzeneboronic acid5980-97-2 2-Isopropylbenzeneboronic acid89787-12-2

Elsewhere

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