1-(chloromethyl)-3-(difluoromethoxy)benzene

• ChemBase ID: 266248
• Molecular Formular: C8H7ClF2O
• Molecular Mass: 192.5903864
• Monoisotopic Mass: 192.01534896
• SMILES: C(Oc1cc(CCl)ccc1)(F)F
• Canonical SMILES: ClCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C8H7ClF2O/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4,8H,5H2
• InChIKey: WAKSXWPMSVDHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-(difluoromethoxy)benzene
• IUPAC Traditional name: 1-(chloromethyl)-3-(difluoromethoxy)benzene
• Synonyms: 1-(chloromethyl)-3-(difluoromethoxy)benzene

Database IDs

• MDL Number: MFCD11193520
• PubChem SID: 164322158
• PubChem CID: 23316990

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3295748
• LogD (pH = 7.4): 3.3295748
• Log P: 3.3295748
• Molar Refractivity: 42.397 cm^3
• Polarizability: 16.100946 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%