5-chloro-4-(4-chlorophenyl)-1,2,3-thiadiazole

• ChemBase ID: 41010
• Molecular Formular: C8H4Cl2N2S
• Molecular Mass: 231.10176
• Monoisotopic Mass: 229.9472245
• SMILES: c1(c(snn1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnsc1Cl
• InChI: InChI=1S/C8H4Cl2N2S/c9-6-3-1-5(2-4-6)7-8(10)13-12-11-7/h1-4H
• InChIKey: UUMPICDKKJNEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00173533
• PubChem SID: 162045773
• PubChem CID: 2763753

CALCULATED PROPERTIES

• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.969144
• LogD (pH = 7.4): 3.9691443
• Log P: 3.9691443
• Molar Refractivity: 53.8897 cm^3
• Polarizability: 22.067638 Å^3

PROPERTIES

Physical Property

• Melting Point: 103 - 104 °C; 103-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%