4-(difluoromethoxy)-3-nitrobenzaldehyde

• ChemBase ID: 249209
• Molecular Formular: C8H5F2NO4
• Molecular Mass: 217.1264064
• Monoisotopic Mass: 217.01866409
• SMILES: [N+](=O)(c1c(OC(F)F)ccc(c1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])OC(F)F
• InChI: InChI=1S/C8H5F2NO4/c9-8(10)15-7-2-1-5(4-12)3-6(7)11(13)14/h1-4,8H
• InChIKey: UCNDXESPXKOMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(difluoromethoxy)-3-nitrobenzaldehyde
• Synonyms: 4-(difluoromethoxy)-3-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD11164250
• PubChem SID: 164305119
• PubChem CID: 18187089

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3948193
• LogD (pH = 7.4): 2.3948193
• Log P: 2.3948193
• Molar Refractivity: 46.4388 cm^3
• Polarizability: 16.465763 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%