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

• ChemBase ID: 54011
• Molecular Formular: C3ClF3N2S
• Molecular Mass: 188.5587096
• Monoisotopic Mass: 187.94228135
• SMILES: n1c(sc(n1)Cl)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)Cl)(F)F
• InChI: InChI=1S/C3ClF3N2S/c4-2-9-8-1(10-2)3(5,6)7
• InChIKey: JXKUSPGMGMPURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53645-98-0
• MDL Number: MFCD04972766
• PubChem SID: 162058774
• PubChem CID: 13246789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9176996
• LogD (pH = 7.4): 1.9176996
• Log P: 1.9176996
• Molar Refractivity: 31.866 cm^3
• Polarizability: 11.18086 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%