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3'-Nitroacetophenone
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Name

3'-Nitroacetophenone

 EINECS 204-504-3
CAS No. 121-89-1 Density 1.243 g/cm3
PSA 62.89000 LogP 2.32060
Solubility <0.01 g/100 mL at 20 °C in water Melting Point 75-79 °C
Formula C8H7NO3 Boiling Point 237.3 °C at 760 mmHg
Molecular Weight 165.148 Flash Point 99.9 °C
Transport Information N/A Appearance white to light beige crystalline powder
Safety 22-24/25 Risk Codes 21
Molecular Structure Molecular Structure of 121-89-1 (3-Nitroacetophenone) Hazard Symbols HarmfulXn
Synonyms

Acetophenone,3'-nitro- (8CI);(3-Nitrophenyl) methyl ketone;1-(3-Nitrophenyl)-1-ethanone;1-(3-Nitrophenyl)ethanone;1-Acetyl-3-nitrobenzene;3-Acetylnitrobenzene;Methyl 3-nitrophenyl ketone;NSC 5511;m-Acetylnitrobenzene;m-Nitroacetophenone;

Article Data 158

3'-Nitroacetophenone Synthetic route

7471-32-1

m-nitroacetophenone oxime

121-89-1

3-Nitroacetophenone

Conditions
ConditionsYield
Stage #1: m-nitroacetophenone oxime With hexachlorodisilane; silica gel In toluene at 110℃; for 4h;
Stage #2: With water In toluene for 0.5h;		99%
With formic acid; silica gel for 0.0333333h; microwave irradiation;94%
With zinc chlorochromate; montmorillonite K-10 at 20℃; for 1.5h;88%
7369-50-8

3-ethylnitrobenzene

121-89-1

3-Nitroacetophenone

Conditions
ConditionsYield
With nickel-doped graphene carbon nitride nanoparticles; air In ethanol at 25℃; for 8h; Irradiation; Green chemistry;98%
With oxygen In water at 25℃; for 1.5h;94%
With cobalt(II) stearate; sodium carbonate; sodium hydroxide at 140 - 165℃; under 6000.6 Torr; for 20h; pH=7 - 8.5; Pressure; Temperature;85.85%
72278-09-2

(E)-1-(3-mitrophenyl)ethan-1-one O-methyl oxime

121-89-1

3-Nitroacetophenone

Conditions
ConditionsYield
With hydrogenchloride In diethyl ether at 20℃; for 12h;98%
5400-78-2

1-(3-nitrophenyl)ethanol

121-89-1

3-Nitroacetophenone

Conditions
ConditionsYield
With modified o-iodoxybenzoic acid In tetrahydrofuran; water at 60℃; for 3h;96%
With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium tert-butylate; copper(I) triflate; 5-[(2S)-pyrrolidine-2-yl]-1H-tetrazole In N,N-dimethyl-formamide at 25℃; for 1.5h; Catalytic behavior;96%
With oxygen; pivalaldehyde; (Me4N)[Co(L)]*2H2O (L = o-phenylenebis(N'-methyloxamidate) In acetonitrile at 20℃; for 8h;95%
645-00-1

m-iodonitrobenzene

6213-94-1

trimethylsiloxyethene

121-89-1

3-Nitroacetophenone

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;96%
5465-65-6

4-chloro-3-nitroacetophenone

75-61-6

dibromodifluoromethane

A

133391-57-8

4-Trifluoromethyl-3-nitro-acetophenone

B

121-89-1

3-Nitroacetophenone

Conditions
ConditionsYield
With ISOPROPYLAMIDE; copper at 100℃; for 8h;A 95%
B 5%
5758-02-1

N,N-Dimethyl-N'-[1-(3-nitro-phenyl)-eth-(E)-ylidene]-hydrazine

121-89-1

3-Nitroacetophenone

Conditions
ConditionsYield
With sodium perborate In acetic acid at 50 - 60℃; for 5h;92%
2227-64-7

3'-nitro-2-bromoacetophenone

121-89-1

3-Nitroacetophenone

Conditions
ConditionsYield
With sodium disulfite; hydrogen bromide In acetic acid for 3h; Heating;92%
With decaborane; palladium on activated charcoal In methanol at 20℃; for 12h;91%
With bismuth(III) chloride; sodium tetrahydroborate In tetrahydrofuran for 4h; Ambient temperature;90.9%
3034-94-4

3-nitrophenylacetylene

121-89-1

3-Nitroacetophenone

Conditions
ConditionsYield
With methanol; [Co((dimethylglyoximate)BF2)2•2H2O] at 65℃; for 49h; Sealed tube; Neutral conditions; regioselective reaction;91%
With C22H20AuN3O2P(1+)*CF3O3S(1-); water; silver trifluoromethanesulfonate; acetic acid at 100℃; for 10h;91%
With silver trifluoromethanesulfonate In water; acetic acid at 110℃; for 6h; Schlenk technique;88%
98-86-2

acetophenone

121-89-1

3-Nitroacetophenone

Conditions
ConditionsYield
With sulfuric acid; nitric acid at -10℃; for 0.166667h; Temperature;90.3%
With nitric acid; cetyltrimethylammonim bromide In acetonitrile at 24.84℃; for 2h; Micellar solution; regioselective reaction;85%
With tetrammine copper(II) sulphate; nitric acid In dichloromethane; water at 20℃; for 2h; regioselective reaction;85%

3'-Nitroacetophenone Consensus Reports

Reported in EPA TSCA Inventory.

3'-Nitroacetophenone Specification

The IUPAC name of 3-Nitroacetophenone is 1-(3-nitrophenyl)ethanone. With the CAS registry number 121-89-1 and EINECS 204-504-3, it is also named as (3-Nitrophenyl) methyl ketone. The product's categories are Aromatic Acetophenones & Derivatives (substituted); API Intermediates; C7 to C8; Carbonyl Compounds; Ketones. It is white to light beige crystalline powder which is soluble in hot water and ether, slightly soluble in ethanol. In addition, this chemical is stable and incompatible with strong oxidizing agents, strong bases. When heated to decomposition it emits toxic fumes of NOx.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 7.99; (6)ACD/BCF (pH 7.4): 7.99; (7)ACD/KOC (pH 5.5): 154.01; (8)ACD/KOC (pH 7.4): 154.01; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.558; (13)Molar Refractivity: 42.82 cm3; (14)Molar Volume: 132.8 cm3; (15)Polarizability: 16.97×10-24 cm3; (16)Surface Tension: 47.1 dyne/cm; (17)Enthalpy of Vaporization: 47.41 kJ/mol; (18)Vapour Pressure: 0.0452 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 2; (21)Exact Mass: 165.042593; (22)MonoIsotopic Mass: 165.042593; (23)Topological Polar Surface Area: 62.9; (24)Heavy Atom Count: 12; (25)Complexity: 197.

Preparation of 3-Nitroacetophenone: It is synthesized from acetophenone by nitration.

Uses of 3-Nitroacetophenone: It is used as raw material and intermediate in organic synthesis. It also can react with 1-(3-nitro-phenyl)-ethanone to get 3,3'-dinitro-trans-chalcone. This reaction needs reagent NaOH and solvents ethanol, H2O. The reaction time is 3 hours. The yield is 91%.

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

People can use the following data to convert to the molecule structure. 
1. Smiles:c1(cc(ccc1)[N+](=O)[O-])C(C)=O
2. InChI:InChI=1/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   National Technical Information Service. Vol. AD277-689,
rabbit LD50 skin 3mL/kg (3mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat LD50 oral 3250mg/kg (3250mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.

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