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

• ChemBase ID: 41637
• Molecular Formular: C8H5ClN2S
• Molecular Mass: 196.6567
• Monoisotopic Mass: 195.98619685
• SMILES: c1(c(nsn1)Cl)c1ccccc1
• Canonical SMILES: Clc1nsnc1c1ccccc1
• InChI: InChI=1S/C8H5ClN2S/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: AKHLEAKSFDZHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5728-14-3
• MDL Number: MFCD01935960
• PubChem SID: 162046400
• PubChem CID: 2764044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2129948
• LogD (pH = 7.4): 3.212995
• Log P: 3.212995
• Molar Refractivity: 51.4645 cm^3
• Polarizability: 20.17884 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C
• Boiling Point: 94-96°C/0.1mm

Safety Information

• Storage Condition: Store at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%