[3-chloro-4-(formamidomethyl)phenyl]boronic acid

• ChemBase ID: 298230
• Molecular Formular: C8H9BClNO3
• Molecular Mass: 213.42596
• Monoisotopic Mass: 213.03640123
• SMILES: B(c1ccc(c(c1)Cl)CNC=O)(O)O
• Canonical SMILES: O=CNCc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C8H9BClNO3/c10-8-3-7(9(13)14)2-1-6(8)4-11-5-12/h1-3,5,13-14H,4H2,(H,11,12)
• InChIKey: ZZPIBFDXOPRNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(formamidomethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(formamidomethyl)phenylboronic acid
• Synonyms: N-Methyl 2-chloro-4-boronobenzamide; 3-Chloro-4-(methylcarbamoyl)phenylboronic acid; 3-Chloro-4-(methylcarbamoyl)benzeneboronic acid; 3-氯-4-(甲基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850589-39-8
• MDL Number: MFCD07363766
• PubChem SID: 180683761
• PubChem CID: 73995417

CALCULATED PROPERTIES

• Acid pKa: 8.645425
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.99989104
• LogD (pH = 7.4): 0.9763223
• Log P: 1.0002
• Molar Refractivity: 48.835 cm^3
• Polarizability: 20.351284 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-170°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: 96%