2-(phenylsulfanyl)-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 6615
• Molecular Formular: C14H8F3NS
• Molecular Mass: 279.2802296
• Monoisotopic Mass: 279.03295492
• SMILES: c1(c(cc(cc1)C(F)(F)F)C#N)Sc1ccccc1
• Canonical SMILES: N#Cc1cc(ccc1Sc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H8F3NS/c15-14(16,17)11-6-7-13(10(8-11)9-18)19-12-4-2-1-3-5-12/h1-8H
• InChIKey: GLHKBIKSXBHAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-(phenylsulfanyl)-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-Cyano-4-(trifluoromethyl)phenyl phenyl sulfide; 2-Cyano-4-(trifluoromethyl)diphenylsulphide 97%

Database IDs

• CAS Number: 52548-95-5
• MDL Number: MFCD00069139
• PubChem SID: 160969922
• PubChem CID: 1489521

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.89594
• LogD (pH = 7.4): 4.89594
• Log P: 4.89594
• Molar Refractivity: 70.4374 cm^3
• Polarizability: 25.786173 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%