{4-chloro-3-[(N-methylformamido)methyl]phenyl}boronic acid

• ChemBase ID: 298367
• Molecular Formular: C9H11BClNO3
• Molecular Mass: 227.45254
• Monoisotopic Mass: 227.0520513
• SMILES: B(c1ccc(c(c1)CN(C)C=O)Cl)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)CN(C=O)C)Cl)O
• InChI: InChI=1S/C9H11BClNO3/c1-12(6-13)5-7-4-8(10(14)15)2-3-9(7)11/h2-4,6,14-15H,5H2,1H3
• InChIKey: VWBQHPHMUNAPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-chloro-3-[(N-methylformamido)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-chloro-3-[(N-methylformamido)methyl]phenylboronic acid
• Synonyms: 4-Chloro-3-(ethylcarbamoyl)phenylboronic acid; N-Ethyl 5-borono-2-chlorobenzamide; 4-Chloro-3-(ethylcarbamoyl)benzeneboronic acid; 4-氯-3-(乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 871332-69-3
• MDL Number: MFCD07783861
• PubChem SID: 180683898
• PubChem CID: 73995536

CALCULATED PROPERTIES

• Acid pKa: 8.709637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2464335
• LogD (pH = 7.4): 1.2260274
• Log P: 1.2467
• Molar Refractivity: 53.7317 cm^3
• Polarizability: 22.185452 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224°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%