1-chloro-4-[(difluoromethyl)sulfanyl]benzene

• ChemBase ID: 281718
• Molecular Formular: C7H5ClF2S
• Molecular Mass: 194.6294064
• Monoisotopic Mass: 193.97685528
• SMILES: C(Sc1ccc(Cl)cc1)(F)F
• Canonical SMILES: FC(Sc1ccc(cc1)Cl)F
• InChI: InChI=1S/C7H5ClF2S/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,7H
• InChIKey: QTCXRGOEMOHKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(difluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-chloro-4-[(difluoromethyl)sulfanyl]benzene
• Synonyms: 1-chloro-4-[(difluoromethyl)sulfanyl]benzene

Database IDs

• MDL Number: MFCD01074362
• PubChem SID: 180667249
• PubChem CID: 13405096

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2650614
• LogD (pH = 7.4): 4.2650614
• Log P: 4.2650614
• Molar Refractivity: 43.7995 cm^3
• Polarizability: 16.62593 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.916

Product Information

• Purity: 95%