[4-(benzylcarbamoyl)-3-fluorophenyl]boronic acid

• ChemBase ID: 96945
• Molecular Formular: C14H13BFNO3
• Molecular Mass: 273.0673232
• Monoisotopic Mass: 273.0972519
• SMILES: B(c1cc(c(cc1)C(=O)NCc1ccccc1)F)(O)O
• Canonical SMILES: O=C(c1ccc(cc1F)B(O)O)NCc1ccccc1
• InChI: InChI=1S/C14H13BFNO3/c16-13-8-11(15(19)20)6-7-12(13)14(18)17-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
• InChIKey: XTSLGOGQMXSTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzylcarbamoyl)-3-fluorophenyl]boronic acid
• IUPAC Traditional name: 4-(benzylcarbamoyl)-3-fluorophenylboronic acid
• Synonyms: (4-(Benzylcarbamoyl)-3-fluorophenyl)boronic acid; 4-Benzylcarbamoyl-3-fluorophenylboronic acid; N-Benzyl 4-borono-2-fluorobenzamide; 4-Benzylcarbamoyl-3-fluorobenzeneboronic acid; 4-(Benzylcarbamoyl)-3-fluorobenzeneboronic acid 97%; 4-苄基氨甲酰基-3-氟苯硼酸

Database IDs

• CAS Number: 874289-19-7
• MDL Number: MFCD08689501
• PubChem SID: 162083589
• PubChem CID: 44717404

CALCULATED PROPERTIES

• Acid pKa: 8.469018
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4530363
• LogD (pH = 7.4): 2.4181316
• Log P: 2.4535
• Molar Refractivity: 69.4076 cm^3
• Polarizability: 27.478373 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116°C; 113-116°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%