methyl 4,5-dimethoxy-2-nitrobenzoate

• ChemBase ID: 74174
• Molecular Formular: C10H11NO6
• Molecular Mass: 241.19744
• Monoisotopic Mass: 241.05863708
• SMILES: O(C(=O)c1c(cc(c(c1)OC)OC)[N+](=O)[O-])C
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H3
• InChIKey: SYYKLKHBZGFKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-nitrobenzoate
• Synonyms: Methyl 6-nitroveratrate; Methyl 4,5-dimethoxy-2-nitrobenzoate; Methyl 4,5-dimethoxy-2-nitrobenzoate; 4,5-Dimethoxy-2-nitrobenzoic acid methyl ester; 6-硝基藜芦酸甲酯; 4,5-二甲氧基-2-硝基苯甲酸甲酯

Database IDs

• CAS Number: 26791-93-5
• EC Number: 248-008-5
• MDL Number: MFCD00007239
• Beilstein Number: 2381747
• PubChem SID: 24851855; 162039093
• PubChem CID: 117867

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6013645
• LogD (pH = 7.4): 1.6013645
• Log P: 1.6013645
• Molar Refractivity: 57.3302 cm^3
• Polarizability: 21.826681 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144 °C(lit.); 141-144°C; 142-144°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是

Product Information

• Purity: 97%
• Linear Formula: O2NC6H2(OCH3)2CO2CH3

DETAILS

Sigma Aldrich - 197998

Packaging
10, 50 g in glass bottle