2-chloro-3-isothiocyanatopyridine

• ChemBase ID: 268402
• Molecular Formular: C6H3ClN2S
• Molecular Mass: 170.61942
• Monoisotopic Mass: 169.97054679
• SMILES: C(=Nc1c(nccc1)Cl)=S
• Canonical SMILES: Clc1ncccc1N=C=S
• InChI: InChI=1S/C6H3ClN2S/c7-6-5(9-4-10)2-1-3-8-6/h1-3H
• InChIKey: JEFYJJWYKOFTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-isothiocyanatopyridine
• IUPAC Traditional name: 2-chloro-3-isothiocyanatopyridine
• Synonyms: 2-chloro-3-isothiocyanatopyridine

Database IDs

• MDL Number: MFCD16622108
• PubChem SID: 164324312
• PubChem CID: 12868088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.601619
• LogD (pH = 7.4): 2.6016204
• Log P: 2.6016204
• Molar Refractivity: 46.8301 cm^3
• Polarizability: 17.082071 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 3.119

Product Information

• Purity: 95%