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

• ChemBase ID: 53928
• Molecular Formular: C3H2Cl2N2S
• Molecular Mass: 169.03238
• Monoisotopic Mass: 167.93157443
• SMILES: n1c(CCl)nsc1Cl
• Canonical SMILES: ClCc1nsc(n1)Cl
• InChI: InChI=1S/C3H2Cl2N2S/c4-1-2-6-3(5)8-7-2/h1H2
• InChIKey: FFFMIFUBJZBTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74461-64-6
• MDL Number: MFCD00096470
• PubChem SID: 162058691
• PubChem CID: 332610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1887186
• LogD (pH = 7.4): 2.1887186
• Log P: 2.1887186
• Molar Refractivity: 35.4832 cm^3
• Polarizability: 13.193402 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55°C/1mm
• Hydrophobicity(logP): 0.996

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%