(3-carbamoyl-5-chlorophenyl)boronic acid

• ChemBase ID: 75656
• Molecular Formular: C7H7BClNO3
• Molecular Mass: 199.39938
• Monoisotopic Mass: 199.02075117
• SMILES: Clc1cc(cc(c1)C(=O)N)B(O)O
• Canonical SMILES: Clc1cc(cc(c1)C(=O)N)B(O)O
• InChI: InChI=1S/C7H7BClNO3/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,(H2,10,11)
• InChIKey: YFWFJKMZBNMWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carbamoyl-5-chlorophenyl)boronic acid
• IUPAC Traditional name: 3-carbamoyl-5-chlorophenylboronic acid
• Synonyms: (3-Carbamoyl-5-chlorophenyl)boronic acid; 3-Borono-5-chlorobenzamide; 3-Carbamoyl-5-chlorobenzeneboronic acid

Database IDs

• CAS Number: 957120-53-5
• MDL Number: MFCD09800858
• PubChem SID: 162040574
• PubChem CID: 44118786

CALCULATED PROPERTIES

• Acid pKa: 8.507555
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8084753
• LogD (pH = 7.4): 0.7764265
• Log P: 0.8089
• Molar Refractivity: 44.4867 cm^3
• Polarizability: 18.323963 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95+%