4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 291806
• Molecular Formular: C5H2F3NOS
• Molecular Mass: 181.1356896
• Monoisotopic Mass: 180.98091935
• SMILES: O=Cc1nc(C(F)(F)F)cs1
• Canonical SMILES: O=Cc1scc(n1)C(F)(F)F
• InChI: InChI=1S/C5H2F3NOS/c6-5(7,8)3-2-11-4(1-10)9-3/h1-2H
• InChIKey: KESSGSGWVZVSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde
• Synonyms: 4-(Trifluoromethyl)thiazole-2-carbaldehyde; 4-TRIFLUOROMETHYL-1,3-THIAZOLE-2-CARBOXALDEHYDE

Database IDs

• CAS Number: 354587-75-0
• MDL Number: MFCD09909625
• PubChem SID: 180677337
• PubChem CID: 23560689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2744775
• LogD (pH = 7.4): 2.2744775
• Log P: 2.2744775
• Molar Refractivity: 32.9161 cm^3
• Polarizability: 11.70031 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%