methyl 2-(4-methoxy-3-nitrophenyl)acetate

• ChemBase ID: 42801
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: [N+](=O)(c1c(ccc(c1)CC(=O)OC)OC)[O-]
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)[N+](=O)[O-])OC
• InChI: InChI=1S/C10H11NO5/c1-15-9-4-3-7(6-10(12)16-2)5-8(9)11(13)14/h3-5H,6H2,1-2H3
• InChIKey: HAFCSCBORMDMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methoxy-3-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(4-methoxy-3-nitrophenyl)acetate
• Synonyms: Methyl 2-(4-methoxy-3-nitrophenyl)acetate

Database IDs

• CAS Number: 34837-88-2
• MDL Number: MFCD09754963
• PubChem SID: 162047564
• PubChem CID: 13846354

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5392011
• LogD (pH = 7.4): 1.5392011
• Log P: 1.5392011
• Molar Refractivity: 55.9226 cm^3
• Polarizability: 21.10588 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%