2,4-dichloro-5-ethynylpyridine

• ChemBase ID: 813994
• Molecular Formular: C7H3Cl2N
• Molecular Mass: 172.01142
• Monoisotopic Mass: 170.96425446
• SMILES: n1c(cc(c(c1)C#C)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)ncc1C#C
• InChI: InChI=1S/C7H3Cl2N/c1-2-5-4-10-7(9)3-6(5)8/h1,3-4H
• InChIKey: PJBRTXSBJCAQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-ethynylpyridine
• IUPAC Traditional name: 2,4-dichloro-5-ethynylpyridine
• Synonyms: 2,4-dichloro-5-ethynylpyridine

Database IDs

• CAS Number: 1196146-42-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.334675
• LogD (pH = 7.4): 2.3346753
• Log P: 2.3346753
• Molar Refractivity: 39.7443 cm^3
• Polarizability: 15.865497 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%