methyl 4-methoxy-2-nitrobenzoate

• ChemBase ID: 90275
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: O=C(c1c(cc(cc1)OC)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C9H9NO5/c1-14-6-3-4-7(9(11)15-2)8(5-6)10(12)13/h3-5H,1-2H3
• InChIKey: APKDQNMBIHKQSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 4-methoxy-2-nitrobenzoate
• Synonyms: 4-Methoxy-2-nitro-benzoic acid methyl ester; Methyl 4-methoxy-2-nitrobenzoate

Database IDs

• CAS Number: 181871-73-8
• MDL Number: MFCD06658482
• PubChem SID: 162077107
• PubChem CID: 17733355

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7590357
• LogD (pH = 7.4): 1.7590357
• Log P: 1.7590357
• Molar Refractivity: 50.867 cm^3
• Polarizability: 19.264854 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%