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2-Nitroacetophenone
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Name

2-Nitroacetophenone

 EINECS 209-414-8
CAS No. 577-59-3 Density 1.243 g/cm3
PSA 62.89000 LogP 2.32060
Solubility Insoluble in water Melting Point 76-78 °C(lit.)
Formula C8H7NO3 Boiling Point 286.4 °C at 760 mmHg
Molecular Weight 165.148 Flash Point 137.8 °C
Transport Information N/A Appearance yellow-green liquid or crystal
Safety 22-24/25 Risk Codes 22
Molecular Structure Molecular Structure of 577-59-3 (2-Nitroacetophenone) Hazard Symbols HarmfulXn
Synonyms

Acetophenone,2'-nitro- (8CI);1-(2-Nitrophenyl)-ethanone;1-Acetyl-2-nitrobenzene;2-Acetylnitrobenzene;Methyl 2-nitrophenyl ketone;Methyl-o-nitrophenylketone;NSC 3641;o-Nitroacetophenone;

Article Data 106

2-Nitroacetophenone Synthetic route

1352706-75-2

C11H17NO3Si

577-59-3

2-acetylnitrobenzene

Conditions
ConditionsYield
With nitrogen dioxide at 20℃; for 1h;100%
98-86-2

acetophenone

577-59-3

2-acetylnitrobenzene

Conditions
ConditionsYield
With calcium silicate; sulfuric acid; nitric acid at -15℃;97%
With sulfuric acid; nitric acid at -15℃;80%
With nitric acid
Multi-step reaction with 3 steps
1: pyridine / methanol / Reflux
2: silver(I) nitrite; dipotassium peroxodisulfate; palladium diacetate / 1,2-dichloro-ethane / 48 h / 130 °C / sealed tube
3: hydrogenchloride; water / diethyl ether / 24 h / 20 °C
View Scheme
612-22-6

2-nitro(ethylbenzene)

577-59-3

2-acetylnitrobenzene

Conditions
ConditionsYield
With potassium permanganate; sulfuric acid; acetic acid In water at 30 - 50℃; for 8h; Temperature; Reagent/catalyst; Cooling; Large scale;96%
With nickel-doped graphene carbon nitride nanoparticles; air In ethanol at 25℃; for 8h; Irradiation; Green chemistry;93%
With oxygen In water for 4h; Reflux;87%
80379-10-8, 108530-03-6, 142631-59-2, 3205-25-2

1-(2-nitrophenyl)ethan-1-ol

577-59-3

2-acetylnitrobenzene

Conditions
ConditionsYield
With 2,2,6,6-tetramethyl-piperidine-N-oxyl; iron(III) chloride In water; ethyl acetate at 20℃; for 10h;96%
With Montmorillonite K10; ferric nitrate In hexane at 60℃; for 7h;93%
With caesium carbonate In toluene at 110℃; for 18h;83%
16433-96-8

2-ethynyl-1-nitrobenzene

577-59-3

2-acetylnitrobenzene

Conditions
ConditionsYield
With C22H20AuN3O2P(1+)*CF3O3S(1-); water; silver trifluoromethanesulfonate; acetic acid at 100℃; for 10h;94%
With potassium tetrachloroaurate(III); (S)-2-(2-(1H-benzo[d][1,2,3]triazol-1-yl)acetamido)propanoic acid; water; silver trifluoromethanesulfonate; acetic acid Schlenk technique; Inert atmosphere;88%
With methanol; [Co((dimethylglyoximate)BF2)2•2H2O] at 65℃; for 60h; Sealed tube; Neutral conditions; regioselective reaction;60%
201230-82-2

carbon monoxide

594-27-4

tetramethylstannane

365-33-3

2-nitrobenzenediazonium tetrafluoroborate

577-59-3

2-acetylnitrobenzene

Conditions
ConditionsYield
With palladium diacetate In acetonitrile for 0.5h; Ambient temperature;93%
6213-94-1

trimethylsiloxyethene

609-73-4

o-nitroiodobenzene

577-59-3

2-acetylnitrobenzene

Conditions
ConditionsYield
With palladium diacetate; triethylamine; triphenylphosphine In dimethyl sulfoxide; N,N-dimethyl-formamide at 20 - 100℃; for 2h; Heck Reaction; Microwave irradiation; regioselective reaction;91%

2,2-Dimethyl-5-(2-nitro-benzoyl)-[1,3]dioxane-4,6-dione

577-59-3

2-acetylnitrobenzene

Conditions
ConditionsYield
With hydrogenchloride; water for 0.0833333h; microwave irradiation;90%
With hydrogenchloride for 4h; Heating; Yield given;

2-Nitrobenzoylessigsaeure

A

577-59-3

2-acetylnitrobenzene

B

2-Nitrobenzoylessigsaeureethylester

Conditions
ConditionsYield
With hydrogenchloride In ethanol at 20℃;A 8%
B 87%
100-41-4

ethylbenzene

577-59-3

2-acetylnitrobenzene

Conditions
ConditionsYield
With cobalt(II) stearate; sodium carbonate; sodium hydroxide at 140 - 165℃; under 6000.6 Torr; for 19.5h; pH=7 - 8.5; Pressure; Temperature;85.5%

2-Nitroacetophenone Consensus Reports

Reported in EPA TSCA Inventory.

2-Nitroacetophenone Specification

The 2-Nitroacetophenone is an organic compound with the formula C8H7NO3. The IUPAC name of this chemical is 1-(2-nitrophenyl)ethanone. With the CAS registry number 577-59-3, it is also named as Ethanone, 1- (2-nitrophenyl)-. The product's categories are Carbonyl Compounds; Aromatic Acetophenones & Derivatives (substituted); C7 to C8; Carbonyl Compounds; Ketones; Pharmaceutical Intermediates. Besides, it is yellow-green liquid or crystal, which should be stored in a closed cool and dry place. It is the sensitizer which can be used as pharmaceutical intermediates.

Physical properties about 2-Nitroacetophenone are: (1)ACD/LogP: 1.28; (2)ACD/LogD (pH 5.5): 1.28; (3)ACD/LogD (pH 7.4): 1.28; (4)ACD/BCF (pH 5.5): 5.53; (5)ACD/BCF (pH 7.4): 5.53; (6)ACD/KOC (pH 5.5): 118.39; (7)ACD/KOC (pH 7.4): 118.39; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 62.89 Å2; (11)Index of Refraction: 1.558; (12)Molar Refractivity: 42.82 cm3; (13)Molar Volume: 132.8 cm3; (14)Polarizability: 16.97×10-24cm3; (15)Surface Tension: 47.1 dyne/cm; (16)Density: 1.243 g/cm3; (17)Flash Point: 137.8 °C; (18)Enthalpy of Vaporization: 52.55 kJ/mol; (19)Boiling Point: 286.4 °C at 760 mmHg; (20)Vapour Pressure: 0.00264 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-ethyl-2-nitro-benzene. This reaction will need reagent Erhitzen mit Luft.



Uses of 2-Nitroacetophenone: it can be used to produce 2-nitro-benzoic acid at temperature of 20 °C. It will need reagent N-bromophthalimide, Hg(OAc)2 and solvent CHCl3 with reaction time of 2 hours. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. When you are using it, do not breathe dust and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccccc1C(=O)C
(2)InChI: InChI=1/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
(3)InChIKey: SUGXZLKUDLDTKX-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
(5)Std. InChIKey: SUGXZLKUDLDTKX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 skin > 20gm/kg (20000mg/kg)   Pesticide & Toxic Chemical News. Vol. 9(44), Pg. 6, 1981.
mouse LD50 oral 800mg/kg (800mg/kg)   Pesticide & Toxic Chemical News. Vol. 9(44), Pg. 6, 1981.
rat LD50 oral 1600mg/kg (1600mg/kg)   Pesticide & Toxic Chemical News. Vol. 9(44), Pg. 6, 1981.

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