Catecholborane

C₆H₅BO₂CAS 274-07-7119.91 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₅BO₂
Molar mass: 119.91 g/mol
Exact mass: 120.0383 Da
Melting point: 12 °C
Boiling point: 76 °C (at 100 Torr)
logP: 0.72Crippen estimate
Polar surface area: 18.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vapor97.4% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage69.7% of notifiers

Aggregated from 152 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

274-07-7

SMILES

B1Oc2ccccc2O1

InChIKey

CENMEJUYOOMFFZ-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4,7H

Weigh it out

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

Names and synonyms

5 names

1,3,2-Benzodioxaborole
CB
Pyrocatecholborane
Benzcatechinborane
Catecholatoborane

Work with Catecholborane

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-(2H-1,3,2-Benzodioxaborol-2-yl)-2H-1,3,2-benzodioxaborole13826-27-240 % similar 1,3-Benzodioxole274-09-940 % similar Benzodioxan493-09-440 % similar 1,2-Dimethoxybenzene91-16-740 % similar Phenoxazine135-67-135 % similar Benzo-18-crown-614098-24-935 % similar Benzo-15-crown-514098-44-335 % similar Benzo-12-crown-414174-08-435 % similar

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

Elsewhere

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