3-methoxy-4-nitrobenzaldehyde

• ChemBase ID: 246097
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: [N+](=O)(c1c(cc(C=O)cc1)OC)[O-]
• Canonical SMILES: COc1cc(C=O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-5H,1H3
• InChIKey: WUTIWOZYHHSBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-nitrobenzaldehyde
• IUPAC Traditional name: 3-methoxy-4-nitrobenzaldehyde
• Synonyms: 3-methoxy-4-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD08703367
• PubChem SID: 164302007
• PubChem CID: 11492043

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4680611
• LogD (pH = 7.4): 1.4680611
• Log P: 1.4680611
• Molar Refractivity: 46.4299 cm^3
• Polarizability: 16.698679 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.384

Product Information

• Purity: 95%