3-chloro-2-ethynylpyridine

• ChemBase ID: 799158
• Molecular Formular: C7H4ClN
• Molecular Mass: 137.56636
• Monoisotopic Mass: 137.00322681
• SMILES: n1c(c(ccc1)Cl)C#C
• Canonical SMILES: C#Cc1ncccc1Cl
• InChI: InChI=1S/C7H4ClN/c1-2-7-6(8)4-3-5-9-7/h1,3-5H
• InChIKey: QABKLKIFASNVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-ethynylpyridine
• IUPAC Traditional name: 3-chloro-2-ethynylpyridine
• Synonyms: 3-chloro-2-ethynylpyridine

Database IDs

• CAS Number: 96439-98-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8961216
• LogD (pH = 7.4): 1.8963014
• Log P: 1.8963037
• Molar Refractivity: 33.5062 cm^3
• Polarizability: 13.901829 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%