(4-cyano-3-fluorophenyl)boronic acid

• ChemBase ID: 93690
• Molecular Formular: C7H5BFNO2
• Molecular Mass: 164.9295032
• Monoisotopic Mass: 165.03973703
• SMILES: B(c1cc(c(cc1)C#N)F)(O)O
• Canonical SMILES: N#Cc1ccc(cc1F)B(O)O
• InChI: InChI=1S/C7H5BFNO2/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,11-12H
• InChIKey: DECWLXUOZUMPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyano-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-cyano-3-fluorophenylboronic acid
• Synonyms: 4-Borono-2-fluorobenzonitrile; 4-Cyano-3-fluorobenzeneboronic acid; 4-Cyano-3-fluorophenylboronic acid; 4-Cyano-3-fluorophenylboronic acid; 4-Cyano-3-fluorobenzeneboronic acid; 4-氰基-3-氟苯硼酸

Database IDs

• CAS Number: 843663-18-3
• MDL Number: MFCD03411549
• PubChem SID: 162080375
• PubChem CID: 2783130

CALCULATED PROPERTIES

• Log P: 1.5943
• Molar Refractivity: 36.5415 cm^3
• Polarizability: 15.091581 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.5340185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5939008
• LogD (pH = 7.4): 1.5636799

PROPERTIES

Physical Property

• Melting Point: >300°C; 362-366°C

Safety Information

• Storage Warning: Harmful/Keep Cold
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%