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

• ChemBase ID: 289158
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: O=C(O)Cc1ccc([N+](=O)[O-])c(OC)c1
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])CC(=O)O
• InChI: InChI=1S/C9H9NO5/c1-15-8-4-6(5-9(11)12)2-3-7(8)10(13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: CWAJOYCYODQOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5803-22-5
• MDL Number: MFCD09997710
• PubChem SID: 180674689
• PubChem CID: 16755859

CALCULATED PROPERTIES

• Acid pKa: 3.1702025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9119261
• LogD (pH = 7.4): -2.0572312
• Log P: 1.393307
• Molar Refractivity: 50.1493 cm^3
• Polarizability: 19.053492 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%