2,4,6-Trimethylbenzeneboronic acid

C9H13BO2CAS 5980-97-2164.01 g/mol

Open in Covalent MOL file
BHOHO
Boronic acid

Properties

Molecular formula
C9H13BO2
Molar mass
164.01 g/mol
Exact mass
164.1009 Da
logP
0.29Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 8 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
5980-97-2
SMILES
B(C1=C(C=C(C=C1C)C)C)(O)O
InChIKey
BZXQRXJJJUZZAJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13BO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5,11-12H,1-3H3

Weigh it out

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

Names and synonyms

1 names
  • 2,4,6-Trimethylphenylboronic acid

Work with 2,4,6-Trimethylbenzeneboronic 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

(2,6-Dimethyl-4-methoxyphenyl)boronic acid361543-99-957 % similar 2,6-Dimethylphenylboronic acid100379-00-856 % similar 2,3,5,6-Tetramethylphenylboronic acid197223-36-254 % similar B-(2,4-Dimethylphenyl)boronic acid55499-44-054 % similar 3,5-Dimethylphenylboronic acid172975-69-852 % similar (2,5-Dimethylphenyl)boronic acid85199-06-048 % similar Mesitol527-60-648 % similar Isodurene527-53-746 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4-Propylphenyl)boronic acid134150-01-9 4-Isopropylphenylboronic acid16152-51-5 3-Isopropylbenzeneboronic acid216019-28-2 2-Isopropylbenzeneboronic acid89787-12-2

Elsewhere

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