[3-chloro-4-(methylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 88810
• Molecular Formular: C8H9BClNO3
• Molecular Mass: 213.42596
• Monoisotopic Mass: 213.03640123
• SMILES: B(c1cc(c(cc1)C(=O)NC)Cl)(O)O
• Canonical SMILES: CNC(=O)c1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C8H9BClNO3/c1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2-4,13-14H,1H3,(H,11,12)
• InChIKey: UDPDTEGKPHZNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(methylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(methylcarbamoyl)phenylboronic acid
• Synonyms: 3-Chloro-4-(N-methylcarbamoyl)benzeneboronic acid 95%; 3-CHLORO-4-(N-METHYLCARBAMOYL)BENZENEBORONIC ACID; (3-Chloro-4-(methylcarbamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 850589-39-8
• MDL Number: MFCD07363766
• PubChem SID: 162075715
• PubChem CID: 44119418

CALCULATED PROPERTIES

• Acid pKa: 8.521065
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0549886
• LogD (pH = 7.4): 1.0238854
• Log P: 1.0554
• Molar Refractivity: 49.3834 cm^3
• Polarizability: 20.162857 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-170°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%; 98%