{3-[(3-chloropropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 92778
• Molecular Formular: C10H13BClNO3
• Molecular Mass: 241.47912
• Monoisotopic Mass: 241.06770136
• SMILES: B(c1cc(ccc1)C(=O)NCCCCl)(O)O
• Canonical SMILES: ClCCCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C10H13BClNO3/c12-5-2-6-13-10(14)8-3-1-4-9(7-8)11(15)16/h1,3-4,7,15-16H,2,5-6H2,(H,13,14)
• InChIKey: VTJIILRCPRVUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chloropropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(3-chloropropyl)carbamoyl]phenylboronic acid
• Synonyms: 3-(3-Chloropropylcarbamoyl)benzeneboronic acid 98%; N-(3-Chloropropyl) 3-boronobenzamide; 3-(3-Chloropropylcarbamoyl)phenylboronic acid; 3-(3-Chloropropylcarbamoyl)benzeneboronic acid; 3-(3-氯丙基氨基甲酰基)苯硼酸

Database IDs

• CAS Number: 874288-10-5
• MDL Number: MFCD08436014
• PubChem SID: 162079476
• PubChem CID: 44119850

CALCULATED PROPERTIES

• Acid pKa: 8.6091385
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.292764
• LogD (pH = 7.4): 1.2672023
• Log P: 1.2931
• Molar Refractivity: 58.7873 cm^3
• Polarizability: 23.754034 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C; 218-220°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%