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

• ChemBase ID: 810439
• Molecular Formular: C8H9BClNO3
• Molecular Mass: 213.42596
• Monoisotopic Mass: 213.03640123
• SMILES: B(O)(O)c1cc(c(cc1)Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C8H9BClNO3/c1-11-8(12)6-4-5(9(13)14)2-3-7(6)10/h2-4,13-14H,1H3,(H,11,12)
• InChIKey: SYZZWFMATUWETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(methylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-3-(methylcarbamoyl)phenylboronic acid
• Synonyms: 4-CHLORO-3-(N-METHYLCARBAMOYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 871332-65-9

CALCULATED PROPERTIES

• Acid pKa: 8.610251
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0550649
• LogD (pH = 7.4): 1.0295665
• Log P: 1.0554
• Molar Refractivity: 49.3834 cm^3
• Polarizability: 20.1674 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%