5-isothiocyanato-2-phenoxypyridine

• ChemBase ID: 80697
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: n1cc(ccc1Oc1ccccc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C12H8N2OS/c16-9-14-10-6-7-12(13-8-10)15-11-4-2-1-3-5-11/h1-8H
• InChIKey: YGSFMZIJHMEICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isothiocyanato-2-phenoxypyridine
• IUPAC Traditional name: 5-isothiocyanato-2-phenoxypyridine
• Synonyms: 5-Isothiocyanato-2-phenoxypyridine; 6-Phenoxypyridin-3-yl isothiocyanate; 6-phenoxy-3-pyridinyl isothiocyanate

Database IDs

• CAS Number: 52024-70-1
• MDL Number: MFCD03086118
• PubChem SID: 162067817
• PubChem CID: 2776501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8721404
• LogD (pH = 7.4): 3.8721433
• Log P: 3.8721433
• Molar Refractivity: 67.5183 cm^3
• Polarizability: 25.46696 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%