{4-[(2-chloro-6-methylphenyl)carbamoyl]-2-fluorophenyl}boronic acid

• ChemBase ID: 299069
• Molecular Formular: C14H12BClFNO3
• Molecular Mass: 307.5123832
• Monoisotopic Mass: 307.05827955
• SMILES: B(c1ccc(cc1F)C(=O)Nc1c(cccc1Cl)C)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)B(O)O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C14H12BClFNO3/c1-8-3-2-4-11(16)13(8)18-14(19)9-5-6-10(15(20)21)12(17)7-9/h2-7,20-21H,1H3,(H,18,19)
• InChIKey: WDQHEHJIRCEOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chloro-6-methylphenyl)carbamoyl]-2-fluorophenyl}boronic acid
• IUPAC Traditional name: 4-[(2-chloro-6-methylphenyl)carbamoyl]-2-fluorophenylboronic acid
• Synonyms: 4-(2-Chloro-6-methylphenylcarbamoyl)-2-fluorobenzeneboronic acid

Database IDs

• MDL Number: MFCD20091232
• PubChem SID: 180684600
• PubChem CID: 73996112

CALCULATED PROPERTIES

• Acid pKa: 8.006498
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8190565
• LogD (pH = 7.4): 3.724782
• Log P: 3.8204
• Molar Refractivity: 76.1994 cm^3
• Polarizability: 29.511337 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%