1-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]-4-methylbenzene

• ChemBase ID: 244082
• Molecular Formular: C9H8ClF3S
• Molecular Mass: 240.6730296
• Monoisotopic Mass: 239.9987336
• SMILES: C(C(Sc1ccc(cc1)C)Cl)(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)Sc1ccc(cc1)C
• InChI: InChI=1S/C9H8ClF3S/c1-6-2-4-7(5-3-6)14-8(10)9(11,12)13/h2-5,8H,1H3
• InChIKey: GBVYVHXGHJYGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]-4-methylbenzene
• IUPAC Traditional name: 1-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]-4-methylbenzene
• Synonyms: 1-[(1-chloro-2,2,2-trifluoroethyl)thio]-4-methylbenzene

Database IDs

• MDL Number: MFCD06660752
• PubChem SID: 164299992
• PubChem CID: 4961758

CALCULATED PROPERTIES

• Acid pKa: 18.276766
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.67231
• LogD (pH = 7.4): 4.67231
• Log P: 4.67231
• Molar Refractivity: 53.6301 cm^3
• Polarizability: 20.000622 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%