Phenylboronic acid
Properties
- Molecular formula
- C6H7BO2
- Molar mass
- 121.93 g/mol
- Exact mass
- 122.0539 Da
- Melting point
- 219 °C
- Boiling point
- 219 °C
- logP
- -0.63Crippen estimate
- Polar surface area
- 40.5 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed96.6% of notifiers
Aggregated from 208 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P270, P301+P317, P330, P501
Identifiers
CAS number
98-80-6SMILES
OB(O)c1ccccc1InChIKey
HXITXNWTGFUOAU-UHFFFAOYSA-NInChI
InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Boronic acid, B-phenyl-
- Benzeneboronic acid
- Boronic acid, phenyl-
- Boric acid, phenyl-
- B-Phenylboronic acid
- Dihydroxyphenylborane
- Phenyldihydroxyborane
- NSC 66487
Reactions
Work with Phenylboronic 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
4-Biphenylboronic acid5122-94-170 % similar
1,4-Benzenediboronic acid4612-26-469 % similar
1,3-Benzenediboronic acid4612-28-663 % similar
4-(Diphenylamino)phenylboronic acid201802-67-761 % similar
4-Phenoxyphenylboronic acid51067-38-061 % similar
Biphenyl-3-boronic acid5122-95-261 % similar
4,4'-Biphenyldiboronic acid4151-80-858 % similar
(3,5-Diphenylphenyl)boronic acid128388-54-557 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds