(5-cyano-2-fluorophenyl)boronic acid

• ChemBase ID: 93317
• Molecular Formular: C7H5BFNO2
• Molecular Mass: 164.9295032
• Monoisotopic Mass: 165.03973703
• SMILES: B(c1c(ccc(c1)C#N)F)(O)O
• Canonical SMILES: N#Cc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C7H5BFNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H
• InChIKey: ITCSMTHUTFTXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyano-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 5-cyano-2-fluorophenylboronic acid
• Synonyms: 5-Cyano-2-fluorobenzeneboronic acid 98%; 3-Borono-4-fluorobenzonitrile; 5-Cyano-2-fluorobenzeneboronic acid; 5-Cyano-2-fluorophenylboronic acid; 5-Cyano-2-fluorobenzeneboronic acid; 5-CYANO-2-FLUOROPHENYLBORONIC ACID; 5-氰基-2-氟苯硼酸

Database IDs

• CAS Number: 468718-30-1
• MDL Number: MFCD03095147
• PubChem SID: 162080002
• PubChem CID: 2783361

CALCULATED PROPERTIES

• Acid pKa: 8.067363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5931319
• LogD (pH = 7.4): 1.5100709
• Log P: 1.5943
• Molar Refractivity: 36.5415 cm^3
• Polarizability: 15.091164 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 300°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%; 98%