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

• ChemBase ID: 271245
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: [N+](=O)(c1c(OCC(=O)O)ccc(c1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])OCC(=O)O
• InChI: InChI=1S/C9H7NO6/c11-4-6-1-2-8(16-5-9(12)13)7(3-6)10(14)15/h1-4H,5H2,(H,12,13)
• InChIKey: TXWVISSJNXSOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07429281
• PubChem SID: 164327155
• PubChem CID: 4763784

CALCULATED PROPERTIES

• Acid pKa: 2.3379357
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.061245
• LogD (pH = 7.4): -2.5708697
• Log P: 0.9460444
• Molar Refractivity: 52.5145 cm^3
• Polarizability: 19.209967 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%