2-(4-formyl-2-methoxy-5-nitrophenoxy)acetic acid

• ChemBase ID: 271709
• Molecular Formular: C10H9NO7
• Molecular Mass: 255.18096
• Monoisotopic Mass: 255.03790163
• SMILES: [N+](=O)(c1cc(c(cc1C=O)OC)OCC(=O)O)[O-]
• Canonical SMILES: COc1cc(C=O)c(cc1OCC(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO7/c1-17-8-2-6(4-12)7(11(15)16)3-9(8)18-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: OWVYIQJYENXHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2-methoxy-5-nitrophenoxy)acetic acid
• IUPAC Traditional name: 4-formyl-2-methoxy-5-nitrophenoxyacetic acid
• Synonyms: 2-(4-formyl-2-methoxy-5-nitrophenoxy)acetic acid

Database IDs

• MDL Number: MFCD11536175
• PubChem SID: 164327619
• PubChem CID: 146193

CALCULATED PROPERTIES

• Acid pKa: 2.3440487
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.214634
• LogD (pH = 7.4): -2.7283657
• Log P: 0.7883731
• Molar Refractivity: 58.9777 cm^3
• Polarizability: 21.776375 Å^3
• Polar Surface Area: 118.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.872

Product Information

• Purity: 95%