methyl 3-methoxy-4-nitrobenzoate

• ChemBase ID: 42857
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: c1cc(c(cc1C(=O)OC)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c1-14-8-5-6(9(11)15-2)3-4-7(8)10(12)13/h3-5H,1-2H3
• InChIKey: PVVFEPFLFHDHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-4-nitrobenzoate
• IUPAC Traditional name: methyl 3-methoxy-4-nitrobenzoate
• Synonyms: Methyl 3-methoxy-4-nitrobenzenecarboxylate; Methyl 3-methoxy-4-nitrobenzoate; 3-Methoxy-4-nitrobenzoic acid methyl ester; Methyl 3-methoxy-4-nitrobenzoate; 3-甲氧基-4-硝基苯甲酸甲酯

Database IDs

• CAS Number: 5081-37-8
• MDL Number: MFCD00051967
• Beilstein Number: 2856207
• PubChem SID: 162047620
• PubChem CID: 287308

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: 19.264486 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87°C; 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 98%