(3-carbamoyl-4-chlorophenyl)boronic acid

• ChemBase ID: 810440
• Molecular Formular: C7H7BClNO3
• Molecular Mass: 199.39938
• Monoisotopic Mass: 199.02075117
• SMILES: c1(c(ccc(c1)B(O)O)Cl)C(=O)N
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)N)Cl)O
• InChI: InChI=1S/C7H7BClNO3/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H2,10,11)
• InChIKey: PHYINASSDCHPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carbamoyl-4-chlorophenyl)boronic acid
• IUPAC Traditional name: 3-carbamoyl-4-chlorophenylboronic acid
• Synonyms: 2-CHLORO-5-BORONOBENZAMIDE

Database IDs

• CAS Number: 871332-67-1

CALCULATED PROPERTIES

• Acid pKa: 8.611285
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8085657
• LogD (pH = 7.4): 0.78312624
• Log P: 0.8089
• Molar Refractivity: 44.4867 cm^3
• Polarizability: 18.344076 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%