2-(2-methoxy-4-nitrophenyl)acetaldehyde

• ChemBase ID: 42984
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1c(cc(c(c1)CC=O)OC)[N+](=O)[O-]
• Canonical SMILES: O=CCc1ccc(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-14-9-6-8(10(12)13)3-2-7(9)4-5-11/h2-3,5-6H,4H2,1H3
• InChIKey: MLEKROSNZHQSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-nitrophenyl)acetaldehyde
• IUPAC Traditional name: 2-(2-methoxy-4-nitrophenyl)acetaldehyde
• Synonyms: 2-(2-Methoxy-4-nitrophenyl)acetaldehyde

Database IDs

• MDL Number: MFCD08056681
• PubChem SID: 162047747
• PubChem CID: 11171558

CALCULATED PROPERTIES

• Acid pKa: 13.181918
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2346908
• LogD (pH = 7.4): 1.2346901
• Log P: 1.2346908
• Molar Refractivity: 50.2281 cm^3
• Polarizability: 18.532982 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%