1-[2,3-dichloro-4-(ethylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 42064
• Molecular Formular: C10H10Cl2OS
• Molecular Mass: 249.1568
• Monoisotopic Mass: 247.9829413
• SMILES: c1(c(ccc(c1Cl)SCC)C(=O)C)Cl
• Canonical SMILES: CCSc1ccc(c(c1Cl)Cl)C(=O)C
• InChI: InChI=1S/C10H10Cl2OS/c1-3-14-8-5-4-7(6(2)13)9(11)10(8)12/h4-5H,3H2,1-2H3
• InChIKey: XQSKSCLAIKCMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,3-dichloro-4-(ethylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,3-dichloro-4-(ethylsulfanyl)phenyl]ethanone
• Synonyms: 1-[2,3-Dichloro-4-(ethylsulfanyl)phenyl]-1-ethanone

Database IDs

• CAS Number: 105917-69-9
• MDL Number: MFCD05663800
• PubChem SID: 162046827
• PubChem CID: 2764247

CALCULATED PROPERTIES

• Acid pKa: 15.524319
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6202297
• LogD (pH = 7.4): 3.6202297
• Log P: 3.6202297
• Molar Refractivity: 63.6271 cm^3
• Polarizability: 24.61082 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 56 °C; 55-56°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%