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CAS No.: | 610-69-5 |
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Name: | 2-NITROPHENYL ACETATE |
Article Data: | 62 |
Molecular Structure: | |
Formula: | C8H7NO4 |
Molecular Weight: | 181.148 |
Synonyms: | Aceticacid, o-nitrophenyl ester (7CI,8CI);Phenol, o-nitro-, acetate (6CI);2-Nitrophenol acetate;2-Nitrophenyl acetate;NSC 5397;o-Nitrophenylacetate; |
EINECS: | 210-233-1 |
Density: | 1.304 g/cm3 |
Melting Point: | 39-41 °C(lit.) |
Boiling Point: | 274.8 °C at 760 mmHg |
Flash Point: | 139.8 °C |
PSA: | 72.12000 |
LogP: | 2.04330 |
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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