ethyl 2-(4-nitrophenyl)acetate

• ChemBase ID: 8540
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(Cc1ccc(cc1)[N+](=O)[O-])OCC
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3
• InChIKey: DWDRNKYLWMKWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-nitrophenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-nitrophenyl)acetate
• Synonyms: ethyl 2-(4-nitrophenyl)acetate; 4-Nitrophenylacetic acid ethyl ester; Ethyl 4-nitrophenylacetate; 4-Nitro-benzeneacetic Acid Ethyl Ester; (4-Nitrophenyl)acetic Acid Ethyl Ester; Ethyl 2-(4-Nitrophenyl)acetate; NSC 21986; Ethyl (4-Nitrophenyl)acetate; Ethyl 4-nitrophenylacetate; 4-硝基苯基乙酸乙酯

Database IDs

• CAS Number: 5445-26-1
• EC Number: 226-646-5
• MDL Number: MFCD00017046
• Beilstein Number: 2053241
• PubChem SID: 160971847
• PubChem CID: 79517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0536804
• LogD (pH = 7.4): 2.0536804
• Log P: 2.0536804
• Molar Refractivity: 53.2038 cm^3
• Polarizability: 20.373121 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Tan Solid
• Melting Point: 57-60°C; 62-66°C; 64-66°C

Safety Information

• Storage Condition: Refrigerator
• TSCA Listed: true; 是

Product Information

• Purity: 97%; 98%