Basic information
- Name:
Benzeneacetic acid,4-nitro-, ethyl ester
- Superlist Name:
- Ethyl 4-nitrophenylacetate
- CAS No.:
5445-26-1
- Molecular Structure:
- Formula:
- C10H11NO4
- Molecular Weight:
- 209.20
- Synonyms:
- Aceticacid, (p-nitrophenyl)-, ethyl ester (6CI,7CI,8CI);(4-Nitrophenyl)acetic acidethyl ester;4-Nitrobenzeneacetic acid ethyl ester;Ethyl(4-nitrophenyl)acetate;Ethyl 2-(4-nitrophenyl)acetate;Ethyl p-nitrophenylacetate;NSC 21986;
- EINECS:
- 226-646-5
- Density:
- 1.226 g/cm3
- Melting Point:
- 61-65 °C
- Boiling Point:
- 322.217 °C at 760 mmHg
- Flash Point:
- 144.11 °C
- Appearance:
- light yellow crystalline powder
- Safety Description:
- 24/25 Details
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Specification
The Benzeneacetic acid,4-nitro-, ethyl ester, with the CAS registry number 5445-26-1, is also known as 4-methyl-benzeneacetonitrile. It belongs to Acids and Derivatives; Aromatic Esters. Its EINECS number is 226-646-5. This chemical's molecular formula is C10H11NO4 and molecular weight is 209.2. What's more, its IUPAC name is called ethyl 2-(4-nitrophenyl)acetate. It is toxic in contact with skin and if swallowed.
Physical properties of Benzeneacetic acid,4-nitro-, ethyl ester are: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 29.03; (6)ACD/BCF (pH 7.4): 29.03; (7)ACD/KOC (pH 5.5): 387.86; (8)ACD/KOC (pH 7.4): 387.86; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 53.38 cm3; (15)Molar Volume: 170.5 cm3; (16)Surface Tension: 45.7 dyne/cm; (17)Density: 1.226 g/cm3; (18)Flash Point: 144.1 °C; (19)Enthalpy of Vaporization: 56.4 kJ/mol; (20)Boiling Point: 322.2 °C at 760 mmHg; (21)Vapour Pressure: 0.000283 mmHg at 25°C.
Preparation: this chemical can be prepared by (4-nitro-phenyl)-acetic acid and ethanol. This reaction will need reagent 1-cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate, DMAP and solvent dichloromethane. The reaction time is 4 hours at the ambient temperature.
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Uses of Ethyl 4-nitrophenylacetate: it can be used to produce (4-amino-phenyl)-acetic acid ethyl ester at the ambient temperature. This reaction is a kind of bromination. It will need reagent hydrogen and solvent ethanol, catalyst 5% Pd/C. The reaction time is 2 hours. The yield is about 82%.
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You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)CC1=CC=C(C=C1)[N+](=O)[O-]
(2)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
(3)InChIKey: DWDRNKYLWMKWTH-UHFFFAOYSA-N
