ethyl 3-methyl-4-nitrobenzoate

• ChemBase ID: 67382
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(c1cc(c(cc1)[N+](=O)[O-])C)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4/c1-3-15-10(12)8-4-5-9(11(13)14)7(2)6-8/h4-6H,3H2,1-2H3
• InChIKey: OAXJZQMFWBIRKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-4-nitrobenzoate
• IUPAC Traditional name: ethyl 3-methyl-4-nitrobenzoate
• Synonyms: Ethyl 3-methyl-4-nitrobenzoate; 3-Methyl-4-nitrobenzoic acid ethyl ester; Ethyl 4-nitro-m-toluate; Ethyl 3-methyl-4-nitrobenzoate; 3-甲基-4-硝基苯甲酸乙酯

Database IDs

• CAS Number: 30650-90-9
• MDL Number: MFCD00115804
• PubChem SID: 162033117
• PubChem CID: 2796918

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7869363
• LogD (pH = 7.4): 2.7869363
• Log P: 2.7869363
• Molar Refractivity: 54.1936 cm^3
• Polarizability: 20.278246 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C

Safety Information

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

Product Information

• Purity: 95+%; 98%