(3-cyano-4-fluorophenyl)boronic acid

• ChemBase ID: 32793
• Molecular Formular: C7H5BFNO2
• Molecular Mass: 164.9295032
• Monoisotopic Mass: 165.03973703
• SMILES: c1(cc(c(cc1)F)C#N)B(O)O
• Canonical SMILES: N#Cc1cc(ccc1F)B(O)O
• InChI: InChI=1S/C7H5BFNO2/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-3,11-12H
• InChIKey: OLKIYJDSLMKNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyano-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-cyano-4-fluorophenylboronic acid
• Synonyms: 3-Cyano-4-fluorobenzeneboronic acid; 2-Fluoro-5-boronobenzonitrile; 3-Cyano-4-fluorobenzeneboronic acid; 3-Cyano-4-fluorobenzeneboronic acid 97%; 3-Cyano-4-fluorophenylboronic acid; 3-氰基-4-氟苯硼酸

Database IDs

• CAS Number: 214210-21-6
• MDL Number: MFCD03095130
• PubChem SID: 160996100
• PubChem CID: 2757964

CALCULATED PROPERTIES

• Acid pKa: 8.680057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5940148
• LogD (pH = 7.4): 1.5722067
• Log P: 1.5943
• Molar Refractivity: 36.5415 cm^3
• Polarizability: 15.090432 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/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 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: 95+%; 98%