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

• ChemBase ID: 810729
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: C(C(=O)O)c1c(cc(cc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])CC(=O)O
• InChI: InChI=1S/C9H9NO5/c1-15-7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5H,4H2,1H3,(H,11,12)
• InChIKey: XCGMUHYKYLADKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (4-methoxy-2-nitrophenyl)acetic acid
• Synonyms: (4-METHOXY-2-NITRO-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 20876-30-6

CALCULATED PROPERTIES

• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1381996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.94181716
• LogD (pH = 7.4): -2.0623887
• Log P: 1.393307
• Molar Refractivity: 50.1493 cm^3
• Polarizability: 19.051174 Å^3

PROPERTIES

Product Information

• Purity: 98%