1-(chloromethyl)-4-(difluoromethoxy)-5-methoxy-2-nitrobenzene

• ChemBase ID: 252179
• Molecular Formular: C9H8ClF2NO4
• Molecular Mass: 267.6139264
• Monoisotopic Mass: 267.01099186
• SMILES: [N+](=O)(c1cc(c(cc1CCl)OC)OC(F)F)[O-]
• Canonical SMILES: COc1cc(CCl)c(cc1OC(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H8ClF2NO4/c1-16-7-2-5(4-10)6(13(14)15)3-8(7)17-9(11)12/h2-3,9H,4H2,1H3
• InChIKey: ZELDFVLPXQZRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(difluoromethoxy)-5-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-(chloromethyl)-4-(difluoromethoxy)-5-methoxy-2-nitrobenzene
• Synonyms: 1-(chloromethyl)-4-(difluoromethoxy)-5-methoxy-2-nitrobenzene

Database IDs

• MDL Number: MFCD08246117
• PubChem SID: 164308089
• PubChem CID: 9207764

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1118877
• LogD (pH = 7.4): 3.1118877
• Log P: 3.1118877
• Molar Refractivity: 56.1849 cm^3
• Polarizability: 20.788422 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%