3,6-dimethoxy-2-nitrobenzaldehyde

• ChemBase ID: 42196
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: c1(c(c(ccc1OC)OC)C=O)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1[N+](=O)[O-])C=O)OC
• InChI: InChI=1S/C9H9NO5/c1-14-7-3-4-8(15-2)9(10(12)13)6(7)5-11/h3-5H,1-2H3
• InChIKey: IOHYBMYWODOPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethoxy-2-nitrobenzaldehyde
• IUPAC Traditional name: 3,6-dimethoxy-2-nitrobenzaldehyde
• Synonyms: 3,6-Dimethoxy-2-nitrobenzenecarbaldehyde; 3,6-dimethoxy-2-nitrobenzaldehyde

Database IDs

• CAS Number: 1206-55-9
• MDL Number: MFCD00091893
• PubChem SID: 162046959
• PubChem CID: 267935

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3103899
• LogD (pH = 7.4): 1.3103899
• Log P: 1.3103899
• Molar Refractivity: 52.8931 cm^3
• Polarizability: 19.262154 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%