Benzeneacetic acid,2-nitro-, ethyl ester supplier

Name
2-NITROPHENYL ACETIC ACID ETHYL ESTER
EINECS
CAS No. 31912-02-4
Article Data19
CAS DataBase
Density 1.226 g/cm³
Solubility
Melting Point 65-67 °C(Solv: ethanol (64-17-5); benzene (71-43-2); ligroine (8032-32-4))
Formula C₁₀H₁₁NO₄
Boiling Point 298.9 °C at 760 mmHg
Molecular Weight 209.202
Flash Point 128.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Ethyl 2-nitrophenylacetate;Aceticacid, (o-nitrophenyl)-, ethyl ester (7CI,8CI);ethyl (2-nitrophenyl)acetate;Benzeneacetic acid, 2-nitro-, ethyl ester;Ethyl (2-nitrophenyl)acetate;Ethyl benzeneacetate, 2-nitro-;
PSA 72.12000
LogP 2.22360

Benzeneacetic acid,2-nitro-, ethyl ester Specification

The Benzeneacetic acid,2-nitro-, ethyl ester, with the CAS registry number 31912-02-4, has the systematic name of ethyl (2-nitrophenyl)acetate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₀H₁₁NO₄.

The characteristics of Benzeneacetic acid,2-nitro-, ethyl ester are as followings: (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)Polarizability: 21.16×10^-24cm³; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.226 g/cm³; (19)Flash Point: 128.2 °C; (20)Enthalpy of Vaporization: 53.89 kJ/mol; (21)Boiling Point: 298.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00123 mmHg at 25°C.

Preparation of Benzeneacetic acid,2-nitro-, ethyl ester: This chemical can be prepared by ethanol and (2-nitro-phenyl)-acetic acid. The reaction will need reagent H₂SO₄. The reaction time is 4 hours with heating. And the yield is about 94%.

Uses of Benzeneacetic acid,2-nitro-, ethyl ester: It can react with bromomethyl-benzene to produce 2-(2-nitro-phenyl)-3-phenyl-propionic acid ethyl ester. This reaction will need reagent t-BuOK, and the menstruum tetrahydrofuran. And the yield is about 85%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)Cc1ccccc1[N+]([O-])=O
(2)InChI: InChI=1/C10H11NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h3-6H,2,7H2,1H3
(3)InChIKey: CJHXMQCYEILGFT-UHFFFAOYAH

Product Name

2-NITROPHENYL ACETIC ACID ETHYL ESTER

Benzeneacetic acid,2-nitro-, ethyl ester Specification

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