(2-fluoro-5-{[(3-methylphenyl)methyl]carbamoyl}phenyl)boronic acid

• ChemBase ID: 298752
• Molecular Formular: C15H15BFNO3
• Molecular Mass: 287.0939032
• Monoisotopic Mass: 287.11290197
• SMILES: B(c1cc(ccc1F)C(=O)NCc1cccc(c1)C)(O)O
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C15H15BFNO3/c1-10-3-2-4-11(7-10)9-18-15(19)12-5-6-14(17)13(8-12)16(20)21/h2-8,20-21H,9H2,1H3,(H,18,19)
• InChIKey: XHPBFCUFHZANHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-{[(3-methylphenyl)methyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-5-{[(3-methylphenyl)methyl]carbamoyl}phenylboronic acid
• Synonyms: 2-Fluoro-5-(3-methylbenzylcarbamoyl)phenylboronic acid; 2-Fluoro-5-(3-methylbenzylcarbamoyl)benzeneboronic acid; 2-氟-5-(3-甲基苄基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265282
• PubChem SID: 180684283
• PubChem CID: 73995853

CALCULATED PROPERTIES

• Polarizability: 29.236702 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.056876
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9195032
• LogD (pH = 7.4): 2.834602
• Log P: 2.9207
• Molar Refractivity: 74.4488 cm^3

PROPERTIES

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%