3-ethynyl-5-fluoropyridine

• ChemBase ID: 97793
• Molecular Formular: C7H4FN
• Molecular Mass: 121.1117632
• Monoisotopic Mass: 121.03277735
• SMILES: n1cc(cc(c1)C#C)F
• Canonical SMILES: Fc1cc(cnc1)C#C
• InChI: InChI=1S/C7H4FN/c1-2-6-3-7(8)5-9-4-6/h1,3-5H
• InChIKey: HICJXFHZGYLFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-5-fluoropyridine
• IUPAC Traditional name: 3-ethynyl-5-fluoropyridine
• Synonyms: (5-Fluoropyridin-3-yl)acetylene; 3-Ethynyl-5-fluoropyridine

Database IDs

• CAS Number: 872122-54-8
• MDL Number: MFCD13175288
• PubChem SID: 162084342
• PubChem CID: 56972359

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0490395
• LogD (pH = 7.4): 1.0491097
• Log P: 1.0491107
• Molar Refractivity: 29.2898 cm^3
• Polarizability: 11.6802 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.142

Product Information

• Purity: 95%; 98%