1-(2-chloroethoxy)-4-(methylsulfanyl)benzene

• ChemBase ID: 283230
• Molecular Formular: C9H11ClOS
• Molecular Mass: 202.70104
• Monoisotopic Mass: 202.02191365
• SMILES: c1(SC)ccc(cc1)OCCCl
• Canonical SMILES: ClCCOc1ccc(cc1)SC
• InChI: InChI=1S/C9H11ClOS/c1-12-9-4-2-8(3-5-9)11-7-6-10/h2-5H,6-7H2,1H3
• InChIKey: KPJQXJMCLUPJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethoxy)-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-(2-chloroethoxy)-4-(methylsulfanyl)benzene
• Synonyms: 1-(2-chloroethoxy)-4-(methylsulfanyl)benzene

Database IDs

• MDL Number: MFCD18599847
• PubChem SID: 180668761
• PubChem CID: 21326183

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1082816
• LogD (pH = 7.4): 3.1082816
• Log P: 3.1082816
• Molar Refractivity: 54.6234 cm^3
• Polarizability: 21.385603 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.246

Product Information

• Purity: 95%