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

• ChemBase ID: 97129
• Molecular Formular: C3BrF3N2S
• Molecular Mass: 233.0097096
• Monoisotopic Mass: 231.89176567
• SMILES: s1c(nnc1Br)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)Br)(F)F
• InChI: InChI=1S/C3BrF3N2S/c4-2-9-8-1(10-2)3(5,6)7
• InChIKey: LGTVLLPQCMJOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)-1,3,4-thiadiazole
• Synonyms: 2-Bromo-5-(trifluoromethyl)-1,3,4-thiadiazole

Database IDs

• CAS Number: 37461-61-3
• MDL Number: MFCD00015535
• PubChem SID: 162083744
• PubChem CID: 12874685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0677524
• LogD (pH = 7.4): 2.0677524
• Log P: 2.0677524
• Molar Refractivity: 34.4649 cm^3
• Polarizability: 12.435373 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%