6-chloropyridazine-3-thiol

• ChemBase ID: 57478
• Molecular Formular: C4H3ClN2S
• Molecular Mass: 146.59802
• Monoisotopic Mass: 145.97054679
• SMILES: n1c(ccc(n1)S)Cl
• Canonical SMILES: Sc1ccc(nn1)Cl
• InChI: InChI=1S/C4H3ClN2S/c5-3-1-2-4(8)7-6-3/h1-2H,(H,7,8)
• InChIKey: ABQHEWLZYZQXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridazine-3-thiol
• IUPAC Traditional name: 6-chloropyridazine-3-thiol
• Synonyms: 6-Chloropyridazine-3-thiol

Database IDs

• CAS Number: 3916-78-7
• MDL Number: MFCD08691217
• PubChem SID: 162062241
• PubChem CID: 3993435

CALCULATED PROPERTIES

• Acid pKa: 6.338246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.231191
• LogD (pH = 7.4): 0.34576017
• Log P: 1.28769
• Molar Refractivity: 37.9538 cm^3
• Polarizability: 13.595846 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.1

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%