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| CAS No.: | 4195-17-9 |
|---|---|
| Name: | 4-NITROPHENYL TRIMETHYLACETATE |
| Molecular Structure: | |
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| Formula: | C11H13NO4 |
| Molecular Weight: | 223.229 |
| Synonyms: | Pivalicacid, p-nitrophenyl ester (6CI,7CI,8CI);4-Nitrophenyl 2,2-dimethylpropanoate;4-Nitrophenyl pivalate;4-Nitrophenyl trimethylacetate;NSC 254048;Pivalicacid 4-nitrophenyl ester;Trimethylacetic acid p-nitrophenyl ester;p-Nitrophenyl pivalate;p-Nitrophenyl trimethylacetate; |
| EINECS: | 224-076-1 |
| Density: | 1.184 g/cm3 |
| Melting Point: | 92-95 °C (lit.) |
| Boiling Point: | 323.7 °C at 760 mmHg |
| Flash Point: | 136.5 °C |
| Appearance: | light yellow crystalline powder |
| Hazard Symbols: | Xi |
| Risk Codes: | 43 |
| Safety: | 24/25 |
| PSA: | 72.12000 |
| LogP: | 3.06950 |
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Specification
The Propanoic acid, 2, 2-dimethyl-, 4-nitrophenyl ester, with the CAS registry number of 4195-17-9, is also known as 2, 2-Dimethylpropanoic acid, 4-nitrophenyl ester. It belongs to the product category of Acetics Acid and Esters. Its EINECS registry number is 224-076-1. This chemical's molecular formula is C11H13NO4 and molecular weight is 223.23. What's more, its IUPAC name is (4-Nitrophenyl) 2, 2-dimethylpropanoate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with strong oxidant, alkali. Besides, you should avoid contacting with skin and eyes.
Physical properties about Propanoic acid, 2, 2-dimethyl-, 4-nitrophenyl ester are: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 68.53; (6)ACD/BCF (pH 7.4): 68.53; (7)ACD/KOC (pH 5.5): 717.34; (8)ACD/KOC (pH 7.4): 717.34; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 58 cm3; (15)Molar Volume: 188.4 cm3; (16)Surface Tension: 41.6 dyne/cm; (17)Density: 1.184 g/cm3; (18)Flash Point: 136.5 °C; (19)Enthalpy of Vaporization: 56.56 kJ/mol; (20)Boiling Point: 323.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000258 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of Trimethyl(4-nitrophenoxy)silane with Trimethylsilylpivalat at ambient temperature. This reaction needs reagents AgOTf, TiCl4, (p-CF3-C6H4-CO)2O. Meanwhile, it needs solvent CH2Cl2. The reaction time is 6 hours. The yield is about 88 %.
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Uses of Propanoic acid, 2, 2-dimethyl-: it is used to produce other chemicals. For example, it is used to produce 2, 2-Dimethyl-propionic acid 4-hydroxyamino-phenyl ester. This reaction needs reagents Zn and NH4Cl. Meanwhile, it needs solvents Ethanol and H2O. The reaction time is 1.5 hours with reaction temperature of 60 °C. The yield is about 30 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1ccc(cc1)[N+]([O-])=O)C(C)(C)C
(2) InChI: InChI=1/C11H13NO4/c1-11(2,3)10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3
(3) InChIKey: QADVJDGFQGNSIF-UHFFFAOYAU