4-(chloromethyl)-1-[(difluoromethyl)sulfanyl]-2-methoxybenzene

• ChemBase ID: 267820
• Molecular Formular: C9H9ClF2OS
• Molecular Mass: 238.6819664
• Monoisotopic Mass: 238.00307003
• SMILES: S(c1c(cc(cc1)CCl)OC)C(F)F
• Canonical SMILES: COc1cc(CCl)ccc1SC(F)F
• InChI: InChI=1S/C9H9ClF2OS/c1-13-7-4-6(5-10)2-3-8(7)14-9(11)12/h2-4,9H,5H2,1H3
• InChIKey: NDWWVKZFYLGGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-[(difluoromethyl)sulfanyl]-2-methoxybenzene
• IUPAC Traditional name: 4-(chloromethyl)-1-[(difluoromethyl)sulfanyl]-2-methoxybenzene
• Synonyms: 4-(chloromethyl)-1-[(difluoromethyl)sulfanyl]-2-methoxybenzene

Database IDs

• MDL Number: MFCD16547655
• PubChem SID: 164323730
• PubChem CID: 47003127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0905876
• LogD (pH = 7.4): 4.0905876
• Log P: 4.0905876
• Molar Refractivity: 55.3248 cm^3
• Polarizability: 20.9585 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.262

Product Information

• Purity: 95%