Methylp-nitrophenylacetate

The Benzeneacetic acid, 4-nitro-, methyl ester, with the CAS registry number 2945-08-6, is also known as Methyl (4-nitrophenyl)acetate. This chemical's molecular formula is C₉H₉NO₄ and molecular weight is 195.17. What's more, its IUPAC name is called Methyl 2-(4-nitrophenyl)acetate.

Physical properties about Benzeneacetic acid, 4-nitro-, methyl ester are: (1)ACD/LogP: 1.686; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 11.27; (6)ACD/BCF (pH 7.4): 11.27; (7)ACD/KOC (pH 5.5): 196.99; (8)ACD/KOC (pH 7.4): 196.99; (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: 1.546; (14)Molar Refractivity: 48.755 cm³; (15)Molar Volume: 154.081 cm³; (16) Polarizability: 19.328×10^-24cm³; (17)Surface Tension: 47.203 dyne/cm; (18)Density: 1.267 g/cm³; (19)Flash Point: 143.86 °C; (20)Enthalpy of Vaporization: 54.931 kJ/mol; (21)Boiling Point: 308.62 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.

Preparation of Benzeneacetic acid, 4-nitro-, methyl ester: this chemical can be prepared by methanol with (4-nitro-phenyl)-acetic acid. The reaction type is esterification. This reaction needs reagent SOCl₂. The yield is 97 %.

Uses of Benzeneacetic acid, 4-nitro-, methyl ester: it is used to produce other chemicals. For example, it can react with ethanol to get hydroxyimino-(4-nitro-phenyl)-acetic acid ethyl ester. The reaction occurs with reagents ethyl nitrite, NaOEt and solvent tetrahydrofuran at ambient temperature. The reaction time is 30 min. The yield is 65 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)Cc1ccc(cc1)[N+]([O-])=O
(2) InChI: InChI=1S/C9H9NO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3
(3) InChIKey: PQRGTRBYCFLHKY-UHFFFAOYSA-N