methyl 4-methoxy-3-nitrobenzoate

• ChemBase ID: 74181
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: O(C(=O)c1cc(c(cc1)OC)[N+](=O)[O-])C
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])OC
• InChI: InChI=1S/C9H9NO5/c1-14-8-4-3-6(9(11)15-2)5-7(8)10(12)13/h3-5H,1-2H3
• InChIKey: ZUZYMTBOKNSYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40757-20-8
• MDL Number: MFCD00024213
• PubChem SID: 162039100
• PubChem CID: 602104

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: 19.263615 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C; 109-112°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%