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2,5-Cyclohexadien-1-one,4-(acetylimino)-

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Name

2,5-Cyclohexadien-1-one,4-(acetylimino)-

EINECS N/A
CAS No. 50700-49-7 Density 1.13 g/cm3
PSA 46.50000 LogP 0.66900
Solubility N/A Melting Point 74-75 ºC
Formula C8H7NO2 Boiling Point 255.6 ºC at 760 mmHg
Molecular Weight 149.149 Flash Point 101.6 ºC
Transport Information N/A Appearance Yellow Crystalline Solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 50700-49-7 (N-ACETYL-4-BENZOQUINONE IMINE) Hazard Symbols N/A
Synonyms

Acetamide,N-(4-oxo-2,5-cyclohexadien-1-ylidene)- (9CI);Acetimidoquinone;N-Acetyl-1,4-benzoquinonimine;N-Acetyl-p-benzoquinonimine;NAPQI;

Article Data 28

2,5-Cyclohexadien-1-one,4-(acetylimino)- Specification

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.

2,5-Cyclohexadien-1-one,4-(acetylimino)- can be prepared by N-(4-hydroxy-phenyl)-acetamide at the temperature of 20 °C

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.

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