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

• ChemBase ID: 53983
• Molecular Formular: C8H5ClN2S
• Molecular Mass: 196.6567
• Monoisotopic Mass: 195.98619685
• SMILES: c1(c2ccccc2)nsc(n1)Cl
• Canonical SMILES: Clc1snc(n1)c1ccccc1
• InChI: InChI=1S/C8H5ClN2S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: FJDVOZDQWUMILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24255-23-0
• MDL Number: MFCD00096450
• PubChem SID: 162058746
• PubChem CID: 32262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4548767
• LogD (pH = 7.4): 3.4548776
• Log P: 3.4548776
• Molar Refractivity: 61.5167 cm^3
• Polarizability: 19.534645 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 2.56

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%