1-methyl-4-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 97762
• Molecular Formular: C7H7F5S
• Molecular Mass: 218.187496
• Monoisotopic Mass: 218.01886232
• SMILES: S(c1ccc(cc1)C)(F)(F)(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H7F5S/c1-6-2-4-7(5-3-6)13(8,9,10,11)12/h2-5H,1H3
• InChIKey: MFSRNICSILXXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: 1-methyl-4-(pentafluoro-$l^{6}-sulfanyl)benzene
• Synonyms: 4-(Pentafluorothio)toluene; 4-Methylphenylsulphur pentafluoride

Database IDs

• CAS Number: 203126-21-0
• MDL Number: MFCD16817600
• PubChem SID: 162084316
• PubChem CID: 50998489

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3964
• LogD (pH = 7.4): 4.3964
• Log P: 4.3964
• Molar Refractivity: 43.7778 cm^3
• Polarizability: 15.681163 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-81°C/54mm
• Flash Point: 65°C
• Density: 1.414

Safety Information

• Storage Warning: Toxic/Harmful/Irritant