4-(chloromethyl)-1-(difluoromethoxy)-2-methoxybenzene

• ChemBase ID: 248852
• Molecular Formular: C9H9ClF2O2
• Molecular Mass: 222.6163664
• Monoisotopic Mass: 222.02591365
• SMILES: c1(OC(F)F)c(cc(cc1)CCl)OC
• Canonical SMILES: COc1cc(CCl)ccc1OC(F)F
• InChI: InChI=1S/C9H9ClF2O2/c1-13-8-4-6(5-10)2-3-7(8)14-9(11)12/h2-4,9H,5H2,1H3
• InChIKey: YLTANSJPESYTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-(difluoromethoxy)-2-methoxybenzene
• IUPAC Traditional name: 4-(chloromethyl)-1-(difluoromethoxy)-2-methoxybenzene
• Synonyms: 4-(chloromethyl)-1-(difluoromethoxy)-2-methoxybenzene

Database IDs

• MDL Number: MFCD06655582
• PubChem SID: 164304762
• PubChem CID: 4962148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1719036
• LogD (pH = 7.4): 3.1719036
• Log P: 3.1719036
• Molar Refractivity: 48.8602 cm^3
• Polarizability: 18.666634 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 2.808

Product Information

• Purity: 95%