5-chloro-4-phenyl-1,2,3-thiadiazole

• ChemBase ID: 40763
• Molecular Formular: C8H5ClN2S
• Molecular Mass: 196.6567
• Monoisotopic Mass: 195.98619685
• SMILES: c1(c(snn1)Cl)c1ccccc1
• Canonical SMILES: Clc1snnc1c1ccccc1
• InChI: InChI=1S/C8H5ClN2S/c9-8-7(10-11-12-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: SQCPDDVZJOHPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-phenyl-1,2,3-thiadiazole
• IUPAC Traditional name: 5-chloro-4-phenyl-1,2,3-thiadiazole
• Synonyms: 5-Chloro-4-phenyl-1,2,3-thiadiazole

Database IDs

• CAS Number: 53646-00-7
• MDL Number: MFCD00100225
• PubChem SID: 162045526
• PubChem CID: 2763635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3650994
• LogD (pH = 7.4): 3.3650997
• Log P: 3.3650997
• Molar Refractivity: 49.0849 cm^3
• Polarizability: 20.165743 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%