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

• ChemBase ID: 100787
• Molecular Formular: C11H6F3NOS
• Molecular Mass: 257.2316496
• Monoisotopic Mass: 257.01221948
• SMILES: n1c(c2ccc(cc2)C(F)(F)F)scc1C=O
• Canonical SMILES: O=Cc1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NOS/c12-11(13,14)8-3-1-7(2-4-8)10-15-9(5-16)6-17-10/h1-6H
• InChIKey: YPZISSVPSMFGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
• Synonyms: 4-Formyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole; 4-(4-Formyl-1,3-thiazol-2-yl)benzotrifluoride; 2-[4-(Trifluoromethyl)phenyl]-1,3-thiazole-4-carboxaldehyde 97%; 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde

Database IDs

• CAS Number: 174006-70-3
• MDL Number: MFCD07772870
• PubChem SID: 162087814
• PubChem CID: 7164656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9216964
• LogD (pH = 7.4): 3.9217026
• Log P: 3.9217029
• Molar Refractivity: 68.5405 cm^3
• Polarizability: 21.46873 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C
• Hydrophobicity(logP): 3.397

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 97%