2-chloro-4-ethynylpyridine

• ChemBase ID: 68293
• Molecular Formular: C7H4ClN
• Molecular Mass: 137.56636
• Monoisotopic Mass: 137.00322681
• SMILES: c1(cc(ccn1)C#C)Cl
• Canonical SMILES: C#Cc1ccnc(c1)Cl
• InChI: InChI=1S/C7H4ClN/c1-2-6-3-4-9-7(8)5-6/h1,3-5H
• InChIKey: DLEWWBKXDRBGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 945717-09-9
• MDL Number: MFCD13189742
• PubChem SID: 162034025
• PubChem CID: 23436831

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7306216
• LogD (pH = 7.4): 1.7306304
• Log P: 1.7306305
• Molar Refractivity: 34.9395 cm^3
• Polarizability: 13.935093 Å^3
• Polar Surface Area: 12.89 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%