4-(chloromethyl)-2-methoxy-1-(methylsulfanyl)benzene

• ChemBase ID: 272887
• Molecular Formular: C9H11ClOS
• Molecular Mass: 202.70104
• Monoisotopic Mass: 202.02191365
• SMILES: c1(c(ccc(c1)CCl)SC)OC
• Canonical SMILES: COc1cc(CCl)ccc1SC
• InChI: InChI=1S/C9H11ClOS/c1-11-8-5-7(6-10)3-4-9(8)12-2/h3-5H,6H2,1-2H3
• InChIKey: MOJDXRPMPVKFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483206
• PubChem SID: 164328797
• PubChem CID: 52908215

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0310338
• LogD (pH = 7.4): 3.0310338
• Log P: 3.0310338
• Molar Refractivity: 55.147 cm^3
• Polarizability: 21.389057 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%