{4-[(3-chloropropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 92739
• Molecular Formular: C10H13BClNO3
• Molecular Mass: 241.47912
• Monoisotopic Mass: 241.06770136
• SMILES: B(c1ccc(cc1)C(=O)NCCCCl)(O)O
• Canonical SMILES: ClCCCNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H13BClNO3/c12-6-1-7-13-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,15-16H,1,6-7H2,(H,13,14)
• InChIKey: UYNOFJBHOAQAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-chloropropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(3-chloropropyl)carbamoyl]phenylboronic acid
• Synonyms: 4-(3-Chloropropylcarbamoyl)benzeneboronic acid 97%; 4-(3-Chloropropylcarbamoyl)phenylboronic acid; 4-(3-Chloropropylcarbamoyl)benzeneboronic acid; 4-(3-氯丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874460-03-4
• MDL Number: MFCD08235077
• PubChem SID: 162079437
• PubChem CID: 44119847

CALCULATED PROPERTIES

• Acid pKa: 8.5983305
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2927556
• LogD (pH = 7.4): 1.2665687
• Log P: 1.2931
• Molar Refractivity: 58.7873 cm^3
• Polarizability: 23.754814 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C; 169-171°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: 97%