3-chloro-5-(oxoboranyl)benzoyl chloride

• ChemBase ID: 75569
• Molecular Formular: C7H4BCl2O2
• Molecular Mass: 201.82246
• Monoisotopic Mass: 200.96814013
• SMILES: [BH](=O)c1cc(cc(c1)Cl)C(=O)Cl
• Canonical SMILES: O=[BH]c1cc(Cl)cc(c1)C(=O)Cl
• InChI: InChI=1S/C7H3BCl2O2/c9-6-2-4(7(10)11)1-5(3-6)8-12/h1-3H
• InChIKey: NNGSOHKTJKSZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(oxoboranyl)benzoyl chloride
• IUPAC Traditional name: 3-chloro-5-(oxoboranyl)benzoyl chloride
• Synonyms: 3-Chloro-5-(oxoboronyl)benzoyl chloride; 3-Chloro-5-(chlorocarbonyl)benzeneboronic anhydride 90%

Database IDs

• MDL Number: MFCD09475900
• PubChem SID: 162040487
• PubChem CID: 44118581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8592
• LogD (pH = 7.4): 2.8592
• Log P: 2.8592
• Molar Refractivity: 42.8367 cm^3
• Polarizability: 17.830982 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