2,4-dichloro-3-ethynylpyridine

• ChemBase ID: 813993
• Molecular Formular: C7H3Cl2N
• Molecular Mass: 172.01142
• Monoisotopic Mass: 170.96425446
• SMILES: n1c(c(c(cc1)Cl)C#C)Cl
• Canonical SMILES: C#Cc1c(Cl)ccnc1Cl
• InChI: InChI=1S/C7H3Cl2N/c1-2-5-6(8)3-4-10-7(5)9/h1,3-4H
• InChIKey: WVLZHIBVTDSPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-ethynylpyridine
• IUPAC Traditional name: 2,4-dichloro-3-ethynylpyridine
• Synonyms: 2,4-dichloro-3-ethynylpyridine

Database IDs

• CAS Number: 1196156-25-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3346746
• LogD (pH = 7.4): 2.3346753
• Log P: 2.3346753
• Molar Refractivity: 39.7443 cm^3
• Polarizability: 15.879001 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%