1-methanesulfonyl-4-(trifluoromethoxy)benzene

• ChemBase ID: 93453
• Molecular Formular: C8H7F3O3S
• Molecular Mass: 240.1995896
• Monoisotopic Mass: 240.00679974
• SMILES: S(=O)(=O)(c1ccc(cc1)OC(F)(F)F)C
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)C)(F)F
• InChI: InChI=1S/C8H7F3O3S/c1-15(12,13)7-4-2-6(3-5-7)14-8(9,10)11/h2-5H,1H3
• InChIKey: FNXVEILQGNGZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-methanesulfonyl-4-(trifluoromethoxy)benzene
• Synonyms: 4-(Trifluoromethoxy)phenyl methyl sulphone; 1-Methanesulfonyl-4-(trifluoromethoxy)benzene; 1-Methylsulfonyl-4-(trifluoromethoxy)benzene; Methyl 4-(trifluoromethoxy)phenyl sulfone; 甲基 4-(三氟甲氧基)苯砜

Database IDs

• CAS Number: 87750-51-4
• MDL Number: MFCD00792426
• Beilstein Number: 7924039
• PubChem SID: 162080138
• PubChem CID: 2777345

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.713892
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2446659
• LogD (pH = 7.4): 2.2446659
• Log P: 2.2446659
• Molar Refractivity: 43.1319 cm^3
• Polarizability: 18.41221 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 64-65°C; 65-69°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98+%