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

• ChemBase ID: 43406
• Molecular Formular: C12H8F3NOS
• Molecular Mass: 271.2582296
• Monoisotopic Mass: 271.02786954
• SMILES: c1c(ccc(c1)c1sc(c(n1)C)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NOS/c1-7-10(6-17)18-11(16-7)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3
• InChIKey: TULJSSOBHAIERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438577-61-8
• MDL Number: MFCD04115404
• PubChem SID: 162048169
• PubChem CID: 2782899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.510953
• LogD (pH = 7.4): 3.5109692
• Log P: 3.5109692
• Molar Refractivity: 73.3013 cm^3
• Polarizability: 23.20151 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%; 95%