methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

• ChemBase ID: 279612
• Molecular Formular: C10H9F2NO6
• Molecular Mass: 277.1783664
• Monoisotopic Mass: 277.03979345
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OC)OC(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1[N+](=O)[O-])OC(F)F
• InChI: InChI=1S/C10H9F2NO6/c1-17-7-3-5(9(14)18-2)6(13(15)16)4-8(7)19-10(11)12/h3-4,10H,1-2H3
• InChIKey: SZXPDJXMCFRDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
• Synonyms: methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

Database IDs

• MDL Number: MFCD08444621
• PubChem SID: 164335522
• PubChem CID: 16228094

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5281227
• LogD (pH = 7.4): 2.5281227
• Log P: 2.5281227
• Molar Refractivity: 58.3433 cm^3
• Polarizability: 21.600052 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%