3-(oxoboranyl)benzoyl chloride

• ChemBase ID: 74741
• Molecular Formular: C7H5BClO2
• Molecular Mass: 167.3774
• Monoisotopic Mass: 167.00711248
• SMILES: ClC(=O)c1cc(ccc1)[BH]=O
• Canonical SMILES: O=[BH]c1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C7H4BClO2/c9-7(10)5-2-1-3-6(4-5)8-11/h1-4H
• InChIKey: SUCZGEJIYVHOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxoboranyl)benzoyl chloride
• IUPAC Traditional name: 3-(oxoboranyl)benzoyl chloride
• Synonyms: 3-(Oxoboronyl)benzoyl chloride; 3-(Chlorocarbonyl)benzeneboronic anhydride

Database IDs

• MDL Number: MFCD06801675
• PubChem SID: 162039659
• PubChem CID: 2773340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3412
• LogD (pH = 7.4): 2.3412
• Log P: 2.3412
• Molar Refractivity: 38.0319 cm^3
• Polarizability: 15.892557 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon