2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]acetyl chloride

• ChemBase ID: 244046
• Molecular Formular: C4H3Cl2F3OS
• Molecular Mass: 227.0322296
• Monoisotopic Mass: 225.92337574
• SMILES: C(C(SCC(=O)Cl)Cl)(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)SCC(=O)Cl
• InChI: InChI=1S/C4H3Cl2F3OS/c5-2(10)1-11-3(6)4(7,8)9/h3H,1H2
• InChIKey: GZUKOCXFGXRNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]acetyl chloride
• IUPAC Traditional name: 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]acetyl chloride
• Synonyms: [(1-chloro-2,2,2-trifluoroethyl)thio]acetyl chloride

Database IDs

• MDL Number: MFCD06660745
• PubChem SID: 164299956
• PubChem CID: 4961751

CALCULATED PROPERTIES

• Acid pKa: 18.370495
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.480984
• LogD (pH = 7.4): 2.480984
• Log P: 2.480984
• Molar Refractivity: 38.7544 cm^3
• Polarizability: 14.885083 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.067

Product Information

• Purity: 95%