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

• ChemBase ID: 98781
• Molecular Formular: C6H4F3NOS
• Molecular Mass: 195.1622696
• Monoisotopic Mass: 194.99656941
• SMILES: s1c(c(C(F)(F)F)nc1C)C=O
• Canonical SMILES: O=Cc1sc(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H4F3NOS/c1-3-10-5(6(7,8)9)4(2-11)12-3/h2H,1H3
• InChIKey: FBQFBBGXQZDOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 5-Formyl-2-methyl-4-(trifluoromethyl)-1,3-thiazole; 2-Methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxaldehyde 97%; 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 1034566-13-6
• MDL Number: MFCD12198128
• PubChem SID: 162085146
• PubChem CID: 43811060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8637433
• LogD (pH = 7.4): 1.8637439
• Log P: 1.8637439
• Molar Refractivity: 37.6769 cm^3
• Polarizability: 13.373043 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%