[3-chloro-5-(methylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 75670
• Molecular Formular: C8H9BClNO3
• Molecular Mass: 213.42596
• Monoisotopic Mass: 213.03640123
• SMILES: Clc1cc(cc(c1)C(=O)NC)B(O)O
• Canonical SMILES: CNC(=O)c1cc(cc(c1)Cl)B(O)O
• InChI: InChI=1S/C8H9BClNO3/c1-11-8(12)5-2-6(9(13)14)4-7(10)3-5/h2-4,13-14H,1H3,(H,11,12)
• InChIKey: XZSSZKPRYZCKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(methylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-5-(methylcarbamoyl)phenylboronic acid
• Synonyms: 3-Borono-5-chloro-N-methylbenzamide; 3-Chloro-5-(methylcarbamoyl)benzeneboronic acid

Database IDs

• CAS Number: 957120-51-3
• MDL Number: MFCD09800856
• PubChem SID: 162040588
• PubChem CID: 44118791

CALCULATED PROPERTIES

• Acid pKa: 8.506408
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0549746
• LogD (pH = 7.4): 1.0228437
• Log P: 1.0554
• Molar Refractivity: 49.3834 cm^3
• Polarizability: 20.147024 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153°C

Safety Information

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