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

• ChemBase ID: 269368
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: [N+](=O)(c1c(ccc(c1)CC(=O)O)OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])CC(=O)O
• InChI: InChI=1S/C9H9NO5/c1-15-8-3-2-6(5-9(11)12)4-7(8)10(13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: GYXAPUUDUHBTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664835
• PubChem SID: 164325278
• PubChem CID: 4330521

CALCULATED PROPERTIES

• Acid pKa: 3.021129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0499746
• LogD (pH = 7.4): -2.0787227
• Log P: 1.393307
• Molar Refractivity: 51.1535 cm^3
• Polarizability: 19.05351 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%