3-[(difluoromethyl)sulfanyl]benzoyl chloride

• ChemBase ID: 93140
• Molecular Formular: C8H5ClF2OS
• Molecular Mass: 222.6395064
• Monoisotopic Mass: 221.9717699
• SMILES: S(c1cc(ccc1)C(=O)Cl)C(F)F
• Canonical SMILES: FC(Sc1cccc(c1)C(=O)Cl)F
• InChI: InChI=1S/C8H5ClF2OS/c9-7(12)5-2-1-3-6(4-5)13-8(10)11/h1-4,8H
• InChIKey: RLWSFTJAJPGBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(difluoromethyl)sulfanyl]benzoyl chloride
• IUPAC Traditional name: 3-[(difluoromethyl)sulfanyl]benzoyl chloride
• Synonyms: 3-(Difluoromethylthio)benzoyl chloride

Database IDs

• CAS Number: 261944-16-5
• MDL Number: MFCD01631523
• PubChem SID: 162079825
• PubChem CID: 2774165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8519294
• LogD (pH = 7.4): 3.8519294
• Log P: 3.8519294
• Molar Refractivity: 50.1094 cm^3
• Polarizability: 18.577116 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-88°C/8mm

Safety Information

• Storage Warning: Corrosive/Stench