ethyl 4,5-dimethoxy-2-nitrobenzoate

• ChemBase ID: 286797
• Molecular Formular: C11H13NO6
• Molecular Mass: 255.22402
• Monoisotopic Mass: 255.07428714
• SMILES: CCOC(=O)c1c(cc(OC)c(OC)c1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1cc(OC)c(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C11H13NO6/c1-4-18-11(13)7-5-9(16-2)10(17-3)6-8(7)12(14)15/h5-6H,4H2,1-3H3
• InChIKey: VNPCXITWHOOQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5-dimethoxy-2-nitrobenzoate
• IUPAC Traditional name: ethyl 4,5-dimethoxy-2-nitrobenzoate
• Synonyms: Ethyl 4,5-dimethoxy-2-nitrobenzoate; 4,5-Dimethoxy-2-nitrobenzoic acid ethyl ester; Ethyl 3,4-dimethoxy-6-nitrobenzoate; Ethyl 4,5-dimethoxy-2-nitrobenzoate; 4,5-二甲氧基-2-硝基苯甲酸乙酯

Database IDs

• CAS Number: 100905-33-7
• MDL Number: MFCD00015474
• Beilstein Number: 2699210
• PubChem SID: 180672328
• PubChem CID: 3482378

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9581724
• LogD (pH = 7.4): 1.9581724
• Log P: 1.9581724
• Molar Refractivity: 62.0788 cm^3
• Polarizability: 23.642597 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%; 98+%