4-chloro-2-ethynylpyridine

• ChemBase ID: 813951
• Molecular Formular: C7H4ClN
• Molecular Mass: 137.56636
• Monoisotopic Mass: 137.00322681
• SMILES: n1c(cc(cc1)Cl)C#C
• Canonical SMILES: Clc1cc(ncc1)C#C
• InChI: InChI=1S/C7H4ClN/c1-2-7-5-6(8)3-4-9-7/h1,3-5H
• InChIKey: XMDWKQRXYIYQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethynylpyridine
• IUPAC Traditional name: 4-chloro-2-ethynylpyridine
• Synonyms: 4-chloro-2-ethynylpyridine

Database IDs

• CAS Number: 1010115-57-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8957876
• LogD (pH = 7.4): 1.8962972
• Log P: 1.8963037
• Molar Refractivity: 33.5062 cm^3
• Polarizability: 13.881127 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%