(3-carbamoyl-5-fluorophenyl)boronic acid

• ChemBase ID: 98062
• Molecular Formular: C7H7BFNO3
• Molecular Mass: 182.9447832
• Monoisotopic Mass: 183.05030171
• SMILES: B(c1cc(cc(c1)F)C(=O)N)(O)O
• Canonical SMILES: Fc1cc(cc(c1)C(=O)N)B(O)O
• InChI: InChI=1S/C7H7BFNO3/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,(H2,10,11)
• InChIKey: FTMWTTRIUYYHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carbamoyl-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-carbamoyl-5-fluorophenylboronic acid
• Synonyms: 3-Carbamoyl-5-fluorophenylboronic acid; 3-Carbamoyl-5-fluorobenzeneboronic acid; 3-Borono-5-fluorobenzamide; 3-(Aminocarbonyl)-5-fluorobenzeneboronic acid; 3-(Carbamoyl)-5-fluorobenzeneboronic acid 98%; 3-氨甲酰基-5-氟苯硼酸

Database IDs

• CAS Number: 871332-66-0
• MDL Number: MFCD08056357
• PubChem SID: 162084528
• PubChem CID: 44717588

CALCULATED PROPERTIES

• Acid pKa: 8.446214
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.42991105
• LogD (pH = 7.4): 0.39320472
• Log P: 0.4304
• Molar Refractivity: 39.8983 cm^3
• Polarizability: 16.161549 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-286°C; 280-286°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: 98%