2-chloro-1,3,4-thiadiazole

• ChemBase ID: 275073
• Molecular Formular: C2HClN2S
• Molecular Mass: 120.56074
• Monoisotopic Mass: 119.95489672
• SMILES: c1(scnn1)Cl
• Canonical SMILES: Clc1nncs1
• InChI: InChI=1S/C2HClN2S/c3-2-5-4-1-6-2/h1H
• InChIKey: UHOKROAAKKMQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3,4-thiadiazole
• IUPAC Traditional name: 2-chloro-1,3,4-thiadiazole
• Synonyms: 2-chloro-1,3,4-thiadiazole

Database IDs

• CAS Number: 52819-57-5
• MDL Number: MFCD17170010
• PubChem SID: 164330983
• PubChem CID: 12956468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.662306
• LogD (pH = 7.4): 0.66230625
• Log P: 0.66230625
• Molar Refractivity: 26.4151 cm^3
• Polarizability: 9.442554 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.144

Product Information

• Purity: 95%