4-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]benzonitrile

• ChemBase ID: 300215
• Molecular Formular: C16H8F2N2S
• Molecular Mass: 298.3099264
• Monoisotopic Mass: 298.03762571
• SMILES: c1cc(ccc1C#N)c1csc(n1)c1ccc(c(c1)F)F
• Canonical SMILES: N#Cc1ccc(cc1)c1csc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H8F2N2S/c17-13-6-5-12(7-14(13)18)16-20-15(9-21-16)11-3-1-10(8-19)2-4-11/h1-7,9H
• InChIKey: FTJQKGCCUUFIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22683010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.831336
• LogD (pH = 7.4): 4.831384
• Log P: 4.8313847
• Molar Refractivity: 87.2866 cm^3
• Polarizability: 30.456593 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

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%