2-(5-methoxy-2-nitrophenyl)acetic acid

• ChemBase ID: 815808
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: C(C(=O)O)c1c(ccc(c1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)CC(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c1-15-7-2-3-8(10(13)14)6(4-7)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: QBRHCFNZQWZEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (5-methoxy-2-nitrophenyl)acetic acid
• Synonyms: (5-METHOXY-2-NITRO-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 20876-29-3

CALCULATED PROPERTIES

• Acid pKa: 3.1315768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.94798696
• LogD (pH = 7.4): -2.0634165
• Log P: 1.393307
• Molar Refractivity: 50.1493 cm^3
• Polarizability: 19.050514 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%