3-ethynyl-5-fluorobenzonitrile

• ChemBase ID: 798060
• Molecular Formular: C9H4FN
• Molecular Mass: 145.1331632
• Monoisotopic Mass: 145.03277735
• SMILES: c1(cc(cc(c1)F)C#C)C#N
• Canonical SMILES: C#Cc1cc(F)cc(c1)C#N
• InChI: InChI=1S/C9H4FN/c1-2-7-3-8(6-11)5-9(10)4-7/h1,3-5H
• InChIKey: LVUGFKAMNCTGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-5-fluorobenzonitrile
• IUPAC Traditional name: 3-ethynyl-5-fluorobenzonitrile
• Synonyms: 3-Ethynyl-5-fluoro-benzonitrile

Database IDs

• CAS Number: 872122-56-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1228793
• LogD (pH = 7.4): 2.1228793
• Log P: 2.1228793
• Molar Refractivity: 37.1683 cm^3
• Polarizability: 14.394354 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%