{3-[(3-chloro-2-methylphenyl)carbamoyl]-5-fluorophenyl}boronic acid

• ChemBase ID: 298703
• Molecular Formular: C14H12BClFNO3
• Molecular Mass: 307.5123832
• Monoisotopic Mass: 307.05827955
• SMILES: B(c1cc(cc(c1)F)C(=O)Nc1cccc(c1C)Cl)(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C14H12BClFNO3/c1-8-12(16)3-2-4-13(8)18-14(19)9-5-10(15(20)21)7-11(17)6-9/h2-7,20-21H,1H3,(H,18,19)
• InChIKey: IGWBRSBUNMNBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chloro-2-methylphenyl)carbamoyl]-5-fluorophenyl}boronic acid
• IUPAC Traditional name: 3-[(3-chloro-2-methylphenyl)carbamoyl]-5-fluorophenylboronic acid
• Synonyms: 5-(3-Chloro-2-methylphenylcarbamoyl)-3-fluorobenzeneboronic acid; 5-(3-氯-2-甲基苯基甲酰胺基)-3-氟苯硼酸

Database IDs

• MDL Number: MFCD20040187
• PubChem SID: 180684234
• PubChem CID: 73995809

CALCULATED PROPERTIES

• Acid pKa: 8.434755
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8198984
• LogD (pH = 7.4): 3.7822528
• Log P: 3.8204
• Molar Refractivity: 76.1994 cm^3
• Polarizability: 29.496183 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%