ethyl 2-(2-nitrophenyl)acetate

• ChemBase ID: 87225
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: [N+](=O)(c1ccccc1CC(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h3-6H,2,7H2,1H3
• InChIKey: CJHXMQCYEILGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-nitrophenyl)acetate
• IUPAC Traditional name: ethyl 2-(2-nitrophenyl)acetate
• Synonyms: Ethyl 2-nitrophenylacetate 98%; 2-Nitrophenylacetic acid ethyl ester

Database IDs

• CAS Number: 31912-02-4
• MDL Number: MFCD00092226
• PubChem SID: 162074341
• PubChem CID: 595882

CALCULATED PROPERTIES

• Acid pKa: 19.798803
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0536804
• LogD (pH = 7.4): 2.0536804
• Log P: 2.0536804
• Molar Refractivity: 54.208 cm^3
• Polarizability: 20.373436 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant