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

• ChemBase ID: 291451
• Molecular Formular: C13H17BClNO3
• Molecular Mass: 281.54298
• Monoisotopic Mass: 281.09900149
• SMILES: O=C(c1cc(B(O)O)ccc1Cl)NC1CCCCC1
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)NC1CCCCC1)Cl)O
• InChI: InChI=1S/C13H17BClNO3/c15-12-7-6-9(14(18)19)8-11(12)13(17)16-10-4-2-1-3-5-10/h6-8,10,18-19H,1-5H2,(H,16,17)
• InChIKey: OWOXUFCZVBAXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(cyclohexylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-3-(cyclohexylcarbamoyl)phenylboronic acid
• Synonyms: (4-Chloro-3-(cyclohexylcarbamoyl)phenyl)boronic acid; 4-Chloro-3-(cyclohexylaminocarbonyl)phenylboronic acid; N-Cyclohexyl 5-borono-2-chlorobenzamide; 4-Chloro-3-(cyclohexylcarbamoyl)benzeneboronic acid; 4-氯-3-(环己基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 871332-92-2
• MDL Number: MFCD07783884
• PubChem SID: 180676982
• PubChem CID: 44886945

CALCULATED PROPERTIES

• Acid pKa: 8.609971
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6401646
• LogD (pH = 7.4): 2.6146502
• Log P: 2.6405
• Molar Refractivity: 70.3976 cm^3
• Polarizability: 28.60354 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-256°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%