3-[(4-cyano-2-pyridyl)sulfanyl]benzoic acid
[CAS# 888968-32-9]

Identification

• Name: 3-[(4-cyano-2-pyridyl)sulfanyl]benzoic acid
• Synonyms: 3-(4-cyanopyridin-2-ylthio)benzoic acid; BENZOIC ACID,3-[(4-CYANO-2-PYRIDINYL)THIO]-
• Molecular Formula: C₁₃H₈N₂O₂S
• Molecular Weight: 256.28
• CAS Registry Number: 888968-32-9
• SMILES: c1cc(cc(c1)Sc2cc(ccn2)C#N)C(=O)O
• InChI: 1S/C13H8N2O2S/c14-8-9-4-5-15-12(6-9)18-11-3-1-2-10(7-11)13(16)17/h1-7H,(H,16,17)
• InChIKey: BHISMDNETRVLDY-UHFFFAOYSA-N

Properties

• Density: 1.443g/cm³ (Cal.)
• Boiling point: 502.039°C at 760 mmHg (Cal.)
• Flash point: 257.424°C (Cal.)
• Refractive index: 1.693 (Cal.)