4-formyl-2-methoxy-3-nitrophenyl acetate

• ChemBase ID: 815867
• Molecular Formular: C10H9NO6
• Molecular Mass: 239.18156
• Monoisotopic Mass: 239.04298701
• SMILES: O(C(=O)C)c1c(c(c(cc1)C=O)[N+](=O)[O-])OC
• Canonical SMILES: COc1c(ccc(c1[N+](=O)[O-])C=O)OC(=O)C
• InChI: InChI=1S/C10H9NO6/c1-6(13)17-8-4-3-7(5-12)9(11(14)15)10(8)16-2/h3-5H,1-2H3
• InChIKey: HCFBQKXQWQSMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxy-3-nitrophenyl acetate
• IUPAC Traditional name: 4-formyl-2-methoxy-3-nitrophenyl acetate
• Synonyms: 4-FORMYL-2-METHOXY-3-NITROPHENYL ACETATE

Database IDs

• CAS Number: 2698-69-3

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.075322
• LogD (pH = 7.4): 1.075322
• Log P: 1.075322
• Molar Refractivity: 56.5581 cm^3
• Polarizability: 21.233612 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%