B-(2,4-Dimethylphenyl)boronic acid

C₈H₁₁BO₂CAS 55499-44-0149.98 g/mol

Open in Covalent MOL file

Boronic acid

Properties

Molecular formula: C₈H₁₁BO₂
Molar mass: 149.98 g/mol
Exact mass: 150.0852 Da
Melting point: 197–198 °C
logP: -0.02Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed86.7% of notifiers
H315 Causes skin irritation15.6% of notifiers
H319 Causes serious eye irritation15.6% of notifiers
H335 May cause respiratory irritation13.3% of notifiers

Aggregated from 45 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

55499-44-0

SMILES

Cc1ccc(B(O)O)c(C)c1

InChIKey

TYONHSPZXLFWKI-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Boronic acid, B-(2,4-dimethylphenyl)-
Boronic acid, (2,4-dimethylphenyl)-
(2,4-Dimethylphenyl)boronic acid
2,4-Dimethylbenzeneboronic acid

Work with B-(2,4-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

B-(4-Hydroxy-2-methylphenyl)boronic acid493035-82-862 % similar (4-Fluoro-2-methylphenyl)boronic acid139911-29-860 % similar 2-Fluoro-4-methylphenylboronic acid170981-26-760 % similar (4-Chloro-2-methylphenyl)boronic acid209919-30-260 % similar (4-Methoxy-2-methylphenyl)boronic acid208399-66-056 % similar 2-Fluoro-5-methylphenylboronic acid166328-16-155 % similar 2-Chloro-5-methylphenylboronic acid193353-35-455 % similar 2-Methyl-4-(trifluoromethyl)phenylboronic acid957034-45-655 % 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 (4-Ethylphenyl)boronic acid63139-21-9 (2,5-Dimethylphenyl)boronic acid85199-06-0 2-Ethylphenylboronic Acid (contains varying amounts of Anhydride)90002-36-1

Elsewhere

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