2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 66267
• Molecular Formular: C11H6F3NOS
• Molecular Mass: 257.2316496
• Monoisotopic Mass: 257.01221948
• SMILES: s1c(ncc1C=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=Cc1cnc(s1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NOS/c12-11(13,14)8-3-1-7(2-4-8)10-15-5-9(6-16)17-10/h1-6H
• InChIKey: ULPFTKOKWHCIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(4-Trifluoromethylphenyl)thiazole-5-carbaldehyde

Database IDs

• CAS Number: 447406-52-2
• MDL Number: MFCD07782021
• PubChem SID: 162032006
• PubChem CID: 21051240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3795767
• LogD (pH = 7.4): 3.3795989
• Log P: 3.379599
• Molar Refractivity: 68.7098 cm^3
• Polarizability: 21.47223 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%