4-Bromo-2,5-dimethylphenylboronic acid

C8H10BBrO2CAS 130870-00-7228.88 g/mol

Open in Covalent MOL file
BBrHOHO
Aryl halideBoronic acid

Properties

Molecular formula
C8H10BBrO2
Molar mass
228.88 g/mol
Exact mass
227.9957 Da
logP
0.75Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
130870-00-7
SMILES
B(C1=CC(=C(C=C1C)Br)C)(O)O
InChIKey
FUVZURQKCDUKIR-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BBrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,11-12H,1-2H3

Weigh it out

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Work with 4-Bromo-2,5-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

2,5-Dibromo-p-xylene1074-24-458 % similar 2,4,5-Tribromotoluene3278-88-454 % similar 1-Bromo-2,4,5-trimethylbenzene5469-19-254 % similar 1,5-Dibromo-2,4-dimethylbenzene615-87-250 % similar B-(2,4-Dimethylphenyl)boronic acid55499-44-047 % similar (2,5-Dimethylphenyl)boronic acid85199-06-047 % similar 4,5-Dibromo-O-xylene24932-48-746 % similar B-(4-Hydroxy-2-methylphenyl)boronic acid493035-82-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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