3-[(chlorodifluoromethyl)sulfanyl]pentane-2,4-dione

• ChemBase ID: 97221
• Molecular Formular: C6H7ClF2O2S
• Molecular Mass: 216.6333864
• Monoisotopic Mass: 215.98233458
• SMILES: O=C(C)C(C(=O)C)SC(F)(F)Cl
• Canonical SMILES: CC(=O)C(C(=O)C)SC(Cl)(F)F
• InChI: InChI=1S/C6H7ClF2O2S/c1-3(10)5(4(2)11)12-6(7,8)9/h5H,1-2H3
• InChIKey: LVRPCCNXPLRVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(chlorodifluoromethyl)sulfanyl]pentane-2,4-dione
• IUPAC Traditional name: 3-[(chlorodifluoromethyl)sulfanyl]pentane-2,4-dione
• Synonyms: 3-[(Chlorodifluoromethyl)sulphanyl]pentane-2,4-dione; 3-[(Chlorodifluoromethyl)thio]pentane-2,4-dione 98%

Database IDs

• CAS Number: 42092-81-9
• MDL Number: MFCD08059533
• PubChem SID: 162083832
• PubChem CID: 12639399

CALCULATED PROPERTIES

• Acid pKa: 0.53093296
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5419404
• LogD (pH = 7.4): -0.548235
• Log P: 2.5909936
• Molar Refractivity: 43.2676 cm^3
• Polarizability: 16.697401 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant