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

• ChemBase ID: 97637
• Molecular Formular: C5H2F3NOS
• Molecular Mass: 181.1356896
• Monoisotopic Mass: 180.98091935
• SMILES: s1c(nc(c1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1csc(n1)C(F)(F)F
• InChI: InChI=1S/C5H2F3NOS/c6-5(7,8)4-9-3(1-10)2-11-4/h1-2H
• InChIKey: KOEUGSAJYCOTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 133046-48-7
• PubChem SID: 162084229
• PubChem CID: 20086717

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: 11.704271 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/Keep Cold/Store under Argon

Product Information

• Purity: 98%