methyl 3-methyl-4-nitrobenzoate

• ChemBase ID: 40165
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(c(ccc(c1)C(=O)OC)[N+](=O)[O-])C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5H,1-2H3
• InChIKey: IEFONJKJLZFGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24078-71-5; 24078-21-5
• MDL Number: MFCD00085640
• PubChem SID: 162044928
• PubChem CID: 260927

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4301283
• LogD (pH = 7.4): 2.4301283
• Log P: 2.4301283
• Molar Refractivity: 49.445 cm^3
• Polarizability: 18.4538 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C; 80-82°C; 82 - 83 °C; 82-83°C

Safety Information

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

Product Information

• Purity: > 95%; >95%; 97%