4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}benzonitrile

• ChemBase ID: 299954
• Molecular Formular: C17H9F3N2S
• Molecular Mass: 330.3269696
• Monoisotopic Mass: 330.04385396
• SMILES: c1cc(ccc1C#N)c1csc(n1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H9F3N2S/c18-17(19,20)14-7-5-13(6-8-14)16-22-15(10-23-16)12-3-1-11(9-21)2-4-12/h1-8,10H
• InChIKey: MTNFZQWRXSZSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}benzonitrile
• IUPAC Traditional name: 4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}benzonitrile
• Synonyms: 4-(4-Cyanophenyl)-2-[4-(trifluoromethyl)phenyl]thiazole

Database IDs

• MDL Number: MFCD01765082
• PubChem SID: 180685485
• PubChem CID: 2742412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.423778
• LogD (pH = 7.4): 5.4238286
• Log P: 5.423829
• Molar Refractivity: 92.8275 cm^3
• Polarizability: 32.0859 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%