methyl 2-methoxy-5-methyl-3-nitrobenzoate

• ChemBase ID: 50779
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)C)OC
• Canonical SMILES: COC(=O)c1cc(C)cc(c1OC)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO5/c1-6-4-7(10(12)16-3)9(15-2)8(5-6)11(13)14/h4-5H,1-3H3
• InChIKey: URMHYERNBFGIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-5-methyl-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-methoxy-5-methyl-3-nitrobenzoate
• Synonyms: Methyl 2-methoxy-5-methyl-3-nitrobenzenecarboxylate

Database IDs

• CAS Number: 863226-26-0
• MDL Number: MFCD14560554
• PubChem SID: 162055542
• PubChem CID: 50853292

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2724571
• LogD (pH = 7.4): 2.2724571
• Log P: 2.2724571
• Molar Refractivity: 56.9124 cm^3
• Polarizability: 21.01274 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%