[4-(benzylcarbamoyl)-3-chlorophenyl]boronic acid

• ChemBase ID: 90013
• Molecular Formular: C14H13BClNO3
• Molecular Mass: 289.52192
• Monoisotopic Mass: 289.06770136
• SMILES: B(c1cc(c(cc1)C(=O)NCc1ccccc1)Cl)(O)O
• Canonical SMILES: O=C(c1ccc(cc1Cl)B(O)O)NCc1ccccc1
• InChI: InChI=1S/C14H13BClNO3/c16-13-8-11(15(19)20)6-7-12(13)14(18)17-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
• InChIKey: KPMFJSKLOSUPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzylcarbamoyl)-3-chlorophenyl]boronic acid
• IUPAC Traditional name: 4-(benzylcarbamoyl)-3-chlorophenylboronic acid
• Synonyms: 4-(N-Benzylcarbamoyl)-3-chlorobenzeneboronic acid 98%; 3-CHLORO-4-(N-BENZYLCARBAMOYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850589-42-3
• MDL Number: MFCD07363769
• PubChem SID: 162076868
• PubChem CID: 44119643

CALCULATED PROPERTIES

• Acid pKa: 8.519704
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8315873
• LogD (pH = 7.4): 2.8003898
• Log P: 2.832
• Molar Refractivity: 73.996 cm^3
• Polarizability: 29.692387 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%