1-[4-(methylsulfanyl)phenoxy]-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 8474
• Molecular Formular: C14H10F3NO3S
• Molecular Mass: 329.2943096
• Monoisotopic Mass: 329.03334885
• SMILES: c1c(cc(c(c1)Oc1ccc(cc1)SC)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: CSc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H10F3NO3S/c1-22-11-5-3-10(4-6-11)21-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
• InChIKey: MOLUCNREGWWLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylsulfanyl)phenoxy]-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-[4-(methylsulfanyl)phenoxy]-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 4-[4-(Methylthio)phenoxy]-3-nitrobenzotrifluoride; 4-[4-(Methylthio)phenoxy]-3-nitrobenzotrifluoride 97%

Database IDs

• CAS Number: 56191-23-2
• MDL Number: MFCD00052261
• PubChem SID: 160971781
• PubChem CID: 2775523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.919583
• LogD (pH = 7.4): 4.919583
• Log P: 4.919583
• Molar Refractivity: 78.3561 cm^3
• Polarizability: 28.574118 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false