3,5-Dimethylphenylboronic acid

C₈H₁₁BO₂CAS 172975-69-8149.98 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: 130–132 °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 swallowed22.2% of notifiers
H315 Causes skin irritation88.9% 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, 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

172975-69-8

SMILES

Cc1cc(C)cc(B(O)O)c1

InChIKey

DJGHSJBYKIQHIK-UHFFFAOYSA-N

InChI

InChI=1S/C8H11BO2/c1-6-3-7(2)5-8(4-6)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

6 names

(3,5-Dimethylphenyl)boronic acid
Boronic acid, B-(3,5-dimethylphenyl)-
Boronic acid, (3,5-dimethylphenyl)-
B-(3,5-Dimethylphenyl)boronic acid
(3,5-Dimethylphenyl)dihydroxyborane
3,5-Dimethylbenzeneboronic acid

Work with 3,5-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

3-Fluoro-5-methylbenzeneboronic acid850593-06-568 % similar 3-Methylphenylboronic acid17933-03-860 % similar 5-Methylpyridine-3-boronic acid173999-18-358 % similar p-Tolylboronic acid5720-05-857 % similar 2,4,6-Trimethylbenzeneboronic acid5980-97-252 % similar 2,6-Dimethyl-pyridine-4-boronic acid846548-44-552 % similar Mesitylene108-67-850 % similar 3,5-Dimethyl-4-methoxybenzeneboronic acid301699-39-845 % similar

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

Same formula

2,6-Dimethylphenylboronic acid100379-00-8 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 (2,5-Dimethylphenyl)boronic acid85199-06-0 2-Ethylphenylboronic Acid (contains varying amounts of Anhydride)90002-36-1

Elsewhere

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