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

• ChemBase ID: 298363
• Molecular Formular: C9H11BClNO3
• Molecular Mass: 227.45254
• Monoisotopic Mass: 227.0520513
• SMILES: B(c1ccc(c(c1)Cl)CN(C)C=O)(O)O
• Canonical SMILES: O=CN(Cc1ccc(cc1Cl)B(O)O)C
• InChI: InChI=1S/C9H11BClNO3/c1-12(6-13)5-7-2-3-8(10(14)15)4-9(7)11/h2-4,6,14-15H,5H2,1H3
• InChIKey: UYJFKWOOLVEQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850589-40-1
• MDL Number: MFCD07363767
• PubChem SID: 180683894
• PubChem CID: 73995532

CALCULATED PROPERTIES

• Acid pKa: 8.6453905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.246391
• LogD (pH = 7.4): 1.2228204
• Log P: 1.2467
• Molar Refractivity: 53.7317 cm^3
• Polarizability: 22.179398 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-146°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: 97%