methyl 2-methyl-4-nitrobenzoate

• ChemBase ID: 798072
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(C(=O)OC)c(cc(cc1)[N+](=O)[O-])C
• Canonical SMILES: COC(=O)c1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-6-5-7(10(12)13)3-4-8(6)9(11)14-2/h3-5H,1-2H3
• InChIKey: JJHCLPDHYBSSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-4-nitrobenzoate
• IUPAC Traditional name: methyl 2-methyl-4-nitrobenzoate
• Synonyms: 2-Methyl-4-nitro-benzoic acid methyl ester

Database IDs

• CAS Number: 62621-09-4

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: 18.453234 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%