{3-[(2-chloroethyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 92782
• Molecular Formular: C9H11BClNO3
• Molecular Mass: 227.45254
• Monoisotopic Mass: 227.0520513
• SMILES: B(c1cc(ccc1)C(=O)NCCCl)(O)O
• Canonical SMILES: ClCCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C9H11BClNO3/c11-4-5-12-9(13)7-2-1-3-8(6-7)10(14)15/h1-3,6,14-15H,4-5H2,(H,12,13)
• InChIKey: OMDXADHEWANBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-chloroethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-chloroethyl)carbamoyl]phenylboronic acid
• Synonyms: 3-(2-Chloroethylcarbamoyl)benzeneboronic acid 96%; N-(2-Chloroethyl) 3-boronobenzamide; 3-(2-Chloroethylcarbamoyl)phenylboronic acid; 3-(2-Chloroethylcarbamoyl)benzeneboronic acid; 3-(2-氯乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874288-12-7
• MDL Number: MFCD08436013
• PubChem SID: 162079480
• PubChem CID: 44119851

CALCULATED PROPERTIES

• Acid pKa: 8.609101
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.240664
• LogD (pH = 7.4): 1.2151002
• Log P: 1.241
• Molar Refractivity: 53.9219 cm^3
• Polarizability: 21.925663 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-252°C; 250-252°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: 96%