2,6-Dimethylphenylboronic acid

C₈H₁₁BO₂CAS 100379-00-8149.98 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₁BO₂
Molar mass: 149.98 g/mol
Exact mass: 150.0852 Da
Melting point: 125–130 °C
logP: -0.02Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

100379-00-8

SMILES

Cc1cccc(C)c1B(O)O

InChIKey

ZXDTWWZIHJEZOG-UHFFFAOYSA-N

InChI

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

8 names

Boronic acid, B-(2,6-dimethylphenyl)-
2,6-Xyleneboronic acid
Boronic acid, (2,6-dimethylphenyl)-
B-(2,6-Dimethylphenyl)boronic acid
2,6-Xylylboronic acid
2,6-Dimethylbenzeneboronic acid
2,6-Dimethylphenylboric acid
2,6-Dimethylboronic acid

Work with 2,6-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

2-Methylphenylboronic acid16419-60-656 % similar 2,4,6-Trimethylbenzeneboronic acid5980-97-256 % similar 2,3,5,6-Tetramethylphenylboronic acid197223-36-250 % similar (2,6-Dimethyl-4-methoxyphenyl)boronic acid361543-99-948 % similar 2,6-Dichlorobenzeneboronic acid73852-17-248 % similar 2-Chloro-6-fluoro-5-methylphenylboronic acid352535-86-547 % similar 2,6-Dimethoxyphenylboronic acid23112-96-146 % similar 2,6-Difluorophenylboronic acid162101-25-946 % similar

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

Same formula

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

Elsewhere

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