(3-cyano-5-fluorophenyl)boronic acid

• ChemBase ID: 67381
• Molecular Formular: C7H5BFNO2
• Molecular Mass: 164.9295032
• Monoisotopic Mass: 165.03973703
• SMILES: c1(cc(cc(c1)F)C#N)B(O)O
• Canonical SMILES: N#Cc1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C7H5BFNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3,11-12H
• InChIKey: DLYWCECHXBOCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyano-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-cyano-5-fluorophenylboronic acid
• Synonyms: 3-Cyano-5-fluorophenylboronic acid; 3-Borono-5-fluorobenzonitrile; 3-Cyano-5-fluorobenzeneboronic acid

Database IDs

• CAS Number: 304858-67-1
• MDL Number: MFCD09263608
• PubChem SID: 162033116
• PubChem CID: 23435605

CALCULATED PROPERTIES

• Acid pKa: 8.461465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5938282
• LogD (pH = 7.4): 1.5583367
• Log P: 1.5943
• Molar Refractivity: 36.5415 cm^3
• Polarizability: 15.089983 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%