4-NITROPHENYL TRIMETHYLACETATE

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 %.

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 %.

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