2-NITROPHENYL ACETATE

The 2-Nitrophenyl acetate, with CAS registry number 610-69-5, belongs to the following product categories: (1)C8 to C9; (2)Carbonyl Compounds; (3)Esters. Its systematic name and its IUPAC name are the same, which is 2-nitrophenyl acetate. What's more, its EINECS is 210-233-1.

Physical properties of 2-Nitrophenyl acetate: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 8.87; (6)ACD/BCF (pH 7.4): 8.87; (7)ACD/KOC (pH 5.5): 166.04; (8)ACD/KOC (pH 7.4): 166.04; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å²; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 44.13 cm³; (15)Molar Volume: 138.9 cm³; (16)Polarizability: 17.49×10^-24cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Enthalpy of Vaporization: 51.33 kJ/mol; (19)Vapour Pressure: 0.00528 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid anhydride and 2-nitro-phenol. This reaction will need reagent silica gel-supported phosphotungstic acid and solvent cyclohexane. The reaction time is 3 min with reaction temperature of 81 ℃. The yield is about 88%.

Uses of 2-Nitrophenyl acetate: it can be used to produce 2-nitro-phenol. This reaction will need solvent toluene, H₂O. The reaction time is 22 hours with reaction temperature of 80 ℃. The yield is about 80 %.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccccc1[N+]([O-])=O)C
(2)InChI: InChI=1/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
(3)InChIKey: MRCKRGSNLOHYRA-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
(5)Std. InChIKey: MRCKRGSNLOHYRA-UHFFFAOYSA-N