2-methoxy-6-nitrobenzaldehyde

• ChemBase ID: 797754
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(c(cccc1[N+](=O)[O-])OC)C=O
• Canonical SMILES: COc1cccc(c1C=O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-13-8-4-2-3-7(9(11)12)6(8)5-10/h2-5H,1H3
• InChIKey: NQCOCZQZPQKVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-nitrobenzaldehyde
• IUPAC Traditional name: 2-methoxy-6-nitrobenzaldehyde
• Synonyms: 2-Methoxy-6-nitro-benzaldehyde

Database IDs

• CAS Number: 19689-88-4

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: 45.4257 cm^3
• Polarizability: 16.700893 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%