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

• ChemBase ID: 41009
• Molecular Formular: C8H3Cl3N2S
• Molecular Mass: 265.54682
• Monoisotopic Mass: 263.90825215
• SMILES: c1(c(snn1)Cl)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnsc1Cl
• InChI: InChI=1S/C8H3Cl3N2S/c9-4-1-2-5(6(10)3-4)7-8(11)14-13-12-7/h1-3H
• InChIKey: FFLPWKPHQPUGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00173532
• PubChem SID: 162045772
• PubChem CID: 2763752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.573189
• LogD (pH = 7.4): 4.5731893
• Log P: 4.5731893
• Molar Refractivity: 58.6945 cm^3
• Polarizability: 24.0191 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%