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

• ChemBase ID: 249058
• Molecular Formular: C8H9ClS
• Molecular Mass: 172.67506
• Monoisotopic Mass: 172.01134897
• SMILES: c1(c(SC)cccc1)CCl
• Canonical SMILES: CSc1ccccc1CCl
• InChI: InChI=1S/C8H9ClS/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6H2,1H3
• InChIKey: JAKXLOFPUFLDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09057755
• PubChem SID: 164304968
• PubChem CID: 12414582

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.188705
• LogD (pH = 7.4): 3.188705
• Log P: 3.188705
• Molar Refractivity: 48.6838 cm^3
• Polarizability: 18.864923 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.263

Product Information

• Purity: 95%