2-(2-formyl-4-nitrophenoxy)acetic acid

• ChemBase ID: 92770
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: O(c1c(cc(cc1)[N+](=O)[O-])C=O)CC(=O)O
• Canonical SMILES: O=Cc1cc(ccc1OCC(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO6/c11-4-6-3-7(10(14)15)1-2-8(6)16-5-9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: SQXGTZOQJSQCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formyl-4-nitrophenoxy)acetic acid
• IUPAC Traditional name: 2-formyl-4-nitrophenoxyacetic acid
• Synonyms: 2-Formyl-4-nitrophenoxyacetic acid

Database IDs

• MDL Number: MFCD00024502
• PubChem SID: 162079468
• PubChem CID: 247896

CALCULATED PROPERTIES

• Acid pKa: 2.3283
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.067958
• LogD (pH = 7.4): -2.5711412
• Log P: 0.9460444
• Molar Refractivity: 52.5145 cm^3
• Polarizability: 19.209072 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant