2-(3-methoxy-4-nitrophenoxy)acetic acid

• ChemBase ID: 264506
• Molecular Formular: C9H9NO6
• Molecular Mass: 227.17086
• Monoisotopic Mass: 227.04298701
• SMILES: [N+](=O)(c1c(cc(OCC(=O)O)cc1)OC)[O-]
• Canonical SMILES: COc1cc(OCC(=O)O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO6/c1-15-8-4-6(16-5-9(11)12)2-3-7(8)10(13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: YOVQHOGVUQNYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxy-4-nitrophenoxy)acetic acid
• IUPAC Traditional name: 3-methoxy-4-nitrophenoxyacetic acid
• Synonyms: 2-(3-methoxy-4-nitrophenoxy)acetic acid

Database IDs

• MDL Number: MFCD13368235
• PubChem SID: 164320416
• PubChem CID: 47002219

CALCULATED PROPERTIES

• Acid pKa: 2.4954314
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8156496
• LogD (pH = 7.4): -2.435668
• Log P: 1.0758708
• Molar Refractivity: 52.3937 cm^3
• Polarizability: 19.808193 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%