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CAS No.: | 114-83-0 |
---|---|
Name: | 1-Acetyl-2-phenylhydrazine |
Article Data: | 113 |
Molecular Structure: | |
Formula: | C8H10N2O |
Molecular Weight: | 150.18 |
Synonyms: | N(1)-Acetylphenylhydrazine;1-Phenyl-2-acetylhydrazine;AI3-01560;APH;Acetic acid phenylhydrazone;Acetylphenylhydrazine;BRN 0742880;CCRIS 4569;Fenylhydrazid kyseliny octove; |
EINECS: | 204-055-3 |
Density: | 1.143 g/cm3 |
Melting Point: | 128-131 °C(lit.) |
Boiling Point: | 214.1 °C at 760 mmHg |
Flash Point: | 87.8 °C |
Solubility: | insoluble in water |
Appearance: | colorless prisms or white solid |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38-43-20/21/22 |
Safety: | 22-26-36-24/25 |
Transport Information: | UN 2811 |
PSA: | 41.13000 |
LogP: | 1.61350 |
Conditions | Yield |
---|---|
In diethyl ether at 0℃; for 10h; | 100% |
Stage #1: phenylhydrazine With triethylamine In dichloromethane at 0℃; Inert atmosphere; Stage #2: acetic anhydride In dichloromethane at 0 - 20℃; Inert atmosphere; | 97% |
With pyridine; aluminum oxide at 90 - 92℃; for 1h; microwave irradiation; | 65% |
Conditions | Yield |
---|---|
With triethylamine In acetonitrile for 8h; Heating; | 98% |
Conditions | Yield |
---|---|
at 80℃; for 3.5h; Inert atmosphere; | 96% |
at 80℃; for 1.5h; | 85% |
at 20 - 80℃; for 1.5h; Inert atmosphere; | 81% |
Conditions | Yield |
---|---|
at 95℃; for 2.5h; Temperature; | 93% |
Conditions | Yield |
---|---|
With copper(II)-grafted guanidine acetic acid-modified magnetite nanoparticles In water at 20℃; for 0.0833333h; Green chemistry; chemoselective reaction; | 90% |
With Fe3O4(at)Chit-TCT-Salen-Cu(II) In water at 20℃; for 0.0833333h; regioselective reaction; | 89% |
Conditions | Yield |
---|---|
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; Inert atmosphere; | 89% |
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 20℃; for 24h; | 87% |
With potassium carbonate In ethyl acetate at 20℃; for 7h; Inert atmosphere; regioselective reaction; | 82% |
With sodium hydroxide In tetrahydrofuran for 0.5h; Inert atmosphere; | |
With sodium hydroxide In tetrahydrofuran for 0.5h; |
Conditions | Yield |
---|---|
With chloroform; dimethyl sulfoxide at 120℃; for 24h; Green chemistry; | 84% |
Conditions | Yield |
---|---|
With [bis(acetoxy)iodo]benzene In neat (no solvent) at 120℃; for 0.333333h; Microwave irradiation; Green chemistry; | 83% |
In 1,4-dioxane at 20℃; for 0.5h; Microwave irradiation; Sealed tube; | 78% |
With [Mn((N'1E,N'2E)-N'1,N'2-bis(phenyl(pyridin-2-yl)methylene)oxalohydrazide(-H))(OAc)(H2O)]2*6H2O In neat (no solvent) at 120℃; for 24h; | 70% |
at 160℃; under 12929 Torr; for 0.166667h; Microwave irradiation; Sealed tube; | 54% |
at 150℃; |
benzenediazonium
dimethylglyoxal
A
biacetyl phenylhydrazone
B
1-acetyl-2-phenylhydrazine
Conditions | Yield |
---|---|
With titanium(III) chloride In acetic acid for 0.666667h; Ambient temperature; | A 16% B 65% |
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The Acetic acid, 2-phenylhydrazide, with the CAS registry number 114-83-0, is also known as 1-Acetyl-2-phenylhydrazine. Its molecular formula is C8H10N2O and its classification codes are Agricultural Chemical; Drug / Therapeutic Agent; Fungicide, bactericide, wood preservative; Mutation data; Tumor data. Additionally, it has the IUPAC name N'-phenylacetohydrazide. The product categories of this chemical are Aromatic Hydrazides, Hydrazines, Hydrazones and Oximes; Phenylhydrazine; Cancer Research; Carcinogens. Besides, it used as organic intermediates and stabilizer. Dry powder, foam, sand, carbon dioxide and water spray are made from this chemical which is soluble in water, ethanol and benzene. However, keep this chemical in the cool and dry place where there is no heat and oxides.
Other characteristics of the Acetic acid, 2-phenylhydrazide can be summarised as followings: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.58; (6)ACD/BCF (pH 7.4): 2.58; (7)ACD/KOC (pH 5.5): 68.51; (8)ACD/KOC (pH 7.4): 68.54; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 44.11 cm3; (15)Molar Volume: 131.3 cm3; (16)Polarizability: 17.49×10-24cm3; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.143 g/cm3; (19)Flash Point: 87.8 °C; (20)Enthalpy of Vaporization: 45.05 kJ/mol; (21)Boiling Point: 214.1 °C at 760 mmHg; (22)Vapour Pressure: 0.158 mmHg at 25°C.
Production method of this chemical: It could be obtained by the reactants of phenylhydrazine and acetic acid. This reaction shoudl be heated for 6h. Then cool the product below 0 °C and crude is filtered. Crystallization with water, drying at 80 °C, the Acetic acid, 2-phenylhydrazide is derived.
Uses of the Acetic acid, 2-phenylhydrazide: It could react with propenal to obtain the 1-acetyl-5-hydroxy-2-phenylpyrazolidine. This reaction needs the solvent of diethyl ether. The yield is 74 %. In addition, this reaction should be taken for 20 minutes at the temperature of 20 °C. The type of this reaction is cyclization / condensation.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing to avoid contacting with skin and eyes. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(NNc1ccccc1)C
2.InChI: InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)
3.InChIKey: UICBCXONCUFSOI-UHFFFAOYAT
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 270mg/kg (270mg/kg) | Pharmaceutical Chemistry Journal Vol. 14, Pg. 162, 1980. | |
mouse | LDLo | intraperitoneal | 150mg/kg (150mg/kg) | National Technical Information Service. Vol. AD691-490, |