2-chloro-1-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 238788
• Molecular Formular: C9H9ClOS
• Molecular Mass: 200.68516
• Monoisotopic Mass: 200.00626359
• SMILES: C(=O)(c1ccc(SC)cc1)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C9H9ClOS/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
• InChIKey: PUPBKNOXYVMRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(methylsulfanyl)phenyl]ethanone
• Synonyms: 2-chloro-1-[4-(methylthio)phenyl]ethanone

Database IDs

• MDL Number: MFCD06655176
• PubChem SID: 164294698
• PubChem CID: 3864514

CALCULATED PROPERTIES

• Polarizability: 20.76733 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.3716
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6964543
• LogD (pH = 7.4): 2.6964543
• Log P: 2.6964543
• Molar Refractivity: 53.9729 cm^3

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.355

Product Information

• Purity: 95%