3,4-Dimethylphenylboronic acid

C₈H₁₁BO₂CAS 55499-43-9149.98 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

Danger

H302 Harmful if swallowed12.5% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage12.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 8 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

55499-43-9

SMILES

Cc1ccc(B(O)O)cc1C

InChIKey

KDVZJKOYSOFXRV-UHFFFAOYSA-N

InChI

InChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)5-7(6)2/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-(3,4-dimethylphenyl)-
Boronic acid, (3,4-dimethylphenyl)-
B-(3,4-Dimethylphenyl)boronic acid
3,4-Dimethylbenzeneboronic acid

Work with 3,4-Dimethylphenylboronic 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

4-Fluoro-3-methylphenylboronic acid139911-27-664 % similar 3-Fluoro-4-methylphenylboronic acid168267-99-064 % similar 3-Chloro-4-methylphenylboronic acid175883-63-364 % similar (4-Methoxy-3-methylphenyl)boronic acid175883-62-260 % similar 4-Methyl-3-nitrobenzeneboronic acid80500-27-253 % similar 3,5-Dimethyl-4-methoxybenzeneboronic acid301699-39-850 % similar 1,4-Benzenediboronic acid4612-26-450 % similar Tolylboronic acid5720-05-850 % 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 B-(2,4-Dimethylphenyl)boronic acid55499-44-0 (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

PubChem CAS Common Chemistry NIST WebBook