3-methoxy-4-methyl-2-nitrobenzoic acid

• ChemBase ID: 66730
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: C(=O)(c1c(c(c(cc1)C)OC)[N+](=O)[O-])O
• Canonical SMILES: COc1c(C)ccc(c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H9NO5/c1-5-3-4-6(9(11)12)7(10(13)14)8(5)15-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: PJEQOQBIFDMSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-methyl-2-nitrobenzoic acid
• IUPAC Traditional name: 3-methoxy-4-methyl-2-nitrobenzoic acid
• Synonyms: 3-Methoxy-4-methyl-2-nitrobenzoic acid

Database IDs

• CAS Number: 57281-77-3
• MDL Number: MFCD09834816
• PubChem SID: 162032466
• PubChem CID: 45789680

CALCULATED PROPERTIES

• Acid pKa: 1.6779313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4240509
• LogD (pH = 7.4): -1.600127
• Log P: 1.926563
• Molar Refractivity: 51.1391 cm^3
• Polarizability: 18.965101 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%