5-chloro-2-ethynylpyridine

• ChemBase ID: 89706
• Molecular Formular: C7H4ClN
• Molecular Mass: 137.56636
• Monoisotopic Mass: 137.00322681
• SMILES: n1c(ccc(c1)Cl)C#C
• Canonical SMILES: C#Cc1ccc(cn1)Cl
• InChI: InChI=1S/C7H4ClN/c1-2-7-4-3-6(8)5-9-7/h1,3-5H
• InChIKey: MDWHTKFYMVXXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-ethynylpyridine
• IUPAC Traditional name: 5-chloro-2-ethynylpyridine
• Synonyms: (5-Chloropyridin-2-yl)acetylene; 5-Chloro-2-ethynylpyridine

Database IDs

• CAS Number: 1196153-33-9
• MDL Number: MFCD13189715
• PubChem SID: 162076569
• PubChem CID: 57416833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8962367
• LogD (pH = 7.4): 1.8963028
• Log P: 1.8963037
• Molar Refractivity: 33.5062 cm^3
• Polarizability: 13.887066 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon

Product Information

• Purity: 98%