3-chloro-5-ethynylpyridine

• ChemBase ID: 799156
• Molecular Formular: C7H4ClN
• Molecular Mass: 137.56636
• Monoisotopic Mass: 137.00322681
• SMILES: n1cc(cc(c1)C#C)Cl
• Canonical SMILES: Clc1cc(cnc1)C#C
• InChI: InChI=1S/C7H4ClN/c1-2-6-3-7(8)5-9-4-6/h1,3-5H
• InChIKey: MZOIQYPOUQWDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethynylpyridine
• IUPAC Traditional name: 3-chloro-5-ethynylpyridine
• Synonyms: 3-chloro-5-ethynylpyridine

Database IDs

• CAS Number: 329202-22-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5101662
• LogD (pH = 7.4): 1.5104498
• Log P: 1.5104533
• Molar Refractivity: 33.8782 cm^3
• Polarizability: 13.890685 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%