3-chloro-4-ethynylpyridine

• ChemBase ID: 89715
• Molecular Formular: C7H4ClN
• Molecular Mass: 137.56636
• Monoisotopic Mass: 137.00322681
• SMILES: n1cc(c(cc1)C#C)Cl
• Canonical SMILES: C#Cc1ccncc1Cl
• InChI: InChI=1S/C7H4ClN/c1-2-6-3-4-9-5-7(6)8/h1,3-5H
• InChIKey: HBIXKYZHQNPYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-ethynylpyridine
• IUPAC Traditional name: 3-chloro-4-ethynylpyridine
• Synonyms: (3-Chloropyridin-4-yl)acetylene; 3-Chloro-4-ethynylpyridine

Database IDs

• CAS Number: 1196156-71-4
• MDL Number: MFCD13189773
• PubChem SID: 162076578
• PubChem CID: 23436992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5084655
• LogD (pH = 7.4): 1.5104283
• Log P: 1.5104533
• Molar Refractivity: 33.8782 cm^3
• Polarizability: 13.897924 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%