2-(difluoromethoxy)-5-nitrobenzaldehyde

• ChemBase ID: 96979
• Molecular Formular: C8H5F2NO4
• Molecular Mass: 217.1264064
• Monoisotopic Mass: 217.01866409
• SMILES: O=Cc1c(ccc(c1)[N+](=O)[O-])OC(F)F
• Canonical SMILES: O=Cc1cc(ccc1OC(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5F2NO4/c9-8(10)15-7-2-1-6(11(13)14)3-5(7)4-12/h1-4,8H
• InChIKey: YERTUMJMWKSDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-(difluoromethoxy)-5-nitrobenzaldehyde
• Synonyms: 2-(Difluoromethoxy)-5-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD00521794
• PubChem SID: 162104946
• PubChem CID: 693286

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: 16.464918 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 2.11

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%