(2,5-Dimethylphenyl)boronic acid

C₈H₁₁BO₂CAS 85199-06-0149.98 g/mol

Open in Covalent MOL file

Boronic acid

Properties

Molecular formula: C₈H₁₁BO₂
Molar mass: 149.98 g/mol
Exact mass: 150.0852 Da
logP: -0.02Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 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

85199-06-0

SMILES

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

InChIKey

OOMZKLJLVGQZGV-UHFFFAOYSA-N

InChI

InChI=1S/C8H11BO2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5,10-11H,1-2H3

Weigh it out

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

Names and synonyms

1 names

2,5-Dimethylphenylboronic acid

Work with (2,5-Dimethylphenyl)boronic 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

5-Chloro-2-methylphenylboronic acid148839-33-260 % similar 5-Fluoro-2-methylphenylboronic acid163517-62-260 % similar 2-Fluoro-5-methylphenylboronic acid166328-16-160 % similar 2-Chloro-5-methylphenylboronic acid193353-35-460 % similar 2-Methoxy-5-methylphenylboronic acid127972-00-356 % similar 2-Fluoro-4-methylphenylboronic acid170981-26-755 % similar 2-Methylphenylboronic acid16419-60-654 % similar 2-Ethoxy-5-methylphenylboronic acid123291-97-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Dimethylphenylboronic acid100379-00-8 3,5-Dimethylphenylboronic acid172975-69-8 2,3-Dimethylphenylboronic acid183158-34-1 Phenylethane boronic acid34420-17-2 3,4-Dimethylphenylboronic acid55499-43-9 B-(2,4-Dimethylphenyl)boronic acid55499-44-0 (4-Ethylphenyl)boronic acid63139-21-9 2-Ethylphenylboronic Acid (contains varying amounts of Anhydride)90002-36-1

Elsewhere

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