1-(chloromethyl)-4-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 94020
• Molecular Formular: C8H6ClF3S
• Molecular Mass: 226.6464496
• Monoisotopic Mass: 225.98308353
• SMILES: ClCc1ccc(cc1)SC(F)(F)F
• Canonical SMILES: ClCc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H6ClF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
• InChIKey: BEWDYNRVCARDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 1-(Chloromethyl)-4-[(trifluoromethyl)sulphanyl]benzene; 4-(Trifluoromethylthio)benzyl chloride 97%

Database IDs

• CAS Number: 74483-45-7
• MDL Number: MFCD07368739
• PubChem SID: 162080675
• PubChem CID: 2783164

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.529214
• LogD (pH = 7.4): 4.529214
• Log P: 4.529214
• Molar Refractivity: 48.9104 cm^3
• Polarizability: 18.271938 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive