1-(methylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 10316
• Molecular Formular: C8H6F3NO2S
• Molecular Mass: 237.1989496
• Monoisotopic Mass: 237.0071341
• SMILES: c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])SC
• Canonical SMILES: CSc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2S/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
• InChIKey: OEOKNZHWNVTEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(methylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 4-Methylthio-3-nitrobenzotrifluoride 95%; 4-Methylthio-3-nitrobenzotrifluoride

Database IDs

• CAS Number: 71236-96-9
• MDL Number: MFCD00052206
• PubChem SID: 160973623
• PubChem CID: 2775520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4192955
• LogD (pH = 7.4): 3.4192955
• Log P: 3.4192955
• Molar Refractivity: 52.1153 cm^3
• Polarizability: 18.428804 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

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

Product Information

• Purity: 97%