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CAS No.: | 50700-49-7 |
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Name: | N-ACETYL-4-BENZOQUINONE IMINE |
Article Data: | 28 |
Molecular Structure: | |
Formula: | C8H7NO2 |
Molecular Weight: | 149.149 |
Synonyms: | Acetamide,N-(4-oxo-2,5-cyclohexadien-1-ylidene)- (9CI);Acetimidoquinone;N-Acetyl-1,4-benzoquinonimine;N-Acetyl-p-benzoquinonimine;NAPQI; |
Density: | 1.13 g/cm3 |
Melting Point: | 74-75 ºC |
Boiling Point: | 255.6 ºC at 760 mmHg |
Flash Point: | 101.6 ºC |
Appearance: | Yellow Crystalline Solid |
PSA: | 46.50000 |
LogP: | 0.66900 |
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The 2,5-Cyclohexadien-1-one,4-(acetylimino)-, with the CAS registry number 50700-49-7, is also known as Acetimidoquinone. It belongs to the product categories of Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C8H7NO2 and molecular weight is 149.15. What's more, its IUPAC name is N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.
Physical properties of 2,5-Cyclohexadien-1-one,4-(acetylimino)- are: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1.14; (6)ACD/BCF (pH 7.4): 1.14; (7)ACD/KOC (pH 5.5): 38.18; (8)ACD/KOC (pH 7.4): 38.18; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.5 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 41.43 cm3; (15)Molar Volume: 131.1 cm3; (16)Polarizability: 16.42×10-24cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 101.6 °C; (20)Enthalpy of Vaporization: 49.31 kJ/mol; (21)Boiling Point: 255.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0162 mmHg at 25°C.
Preparation of 2,5-Cyclohexadien-1-one,4-(acetylimino)-: this chemical can be prepared by N-(4-hydroxy-phenyl)-acetamide at the temperature of 20 °C. This reaction will need reagent Ag2O and solvent CHCl3 with the reaction time of 1 hour. It's a reaction of oxidation.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)N=C1C=CC(=O)C=C1
(2)InChI: InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
(3)InChIKey: URNSECGXFRDEDC-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 20mg/kg (20mg/kg) | BLOOD: CHANGE IN CLOTTING FACTORS | Journal of Medicinal Chemistry. Vol. 25, Pg. 885, 1982. |