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CAS No.: | 833-68-1 |
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Name: | 6-ACETAMIDOCOUMARIN |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C11H9NO3 |
Molecular Weight: | 203.197 |
Synonyms: | Coumarin,6-acetamido-(6CI,7CI,8CI);6-(Acetylamino)-1,2-benzopyrone;6-Acetamido-1,2-benzopyrone;6-Acetamidocoumarin;NSC73720;6-(Acetylamino)coumarin; |
Density: | 1.352 g/cm3 |
Boiling Point: | 474.2 °C at 760 mmHg |
Flash Point: | 240.6 °C |
PSA: | 59.31000 |
LogP: | 1.82440 |
The Acetamide,N-(2-oxo-2H-1-benzopyran-6-yl)- with CAS registry number of 833-68-1 is also called 6-(Acetylamino)-1,2-benzopyrone. The IUPAC name is N-(2-oxo-2H-chromen-6-yl)acetamide. In addition, the formula is C11H9NO3 and the molecular weight is 203.1941.
Physical properties about this chemical are: (1)ACD/LogP: 0.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.25; (4)ACD/LogD (pH 7.4): 0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.76; (8)ACD/KOC (pH 7.4): 32.76; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 54.03 cm3; (15)Molar Volume: 150.1 cm3; (16)Polarizability: 21.42 ×10-24cm3; (17)Surface Tension: 59.6 dyne/cm; (18)Density: 1.352 g/cm3; (19)Flash Point: 240.6 °C; (20)Enthalpy of Vaporization: 73.75 kJ/mol; (21)Boiling Point: 474.2 °C at 760 mmHg; (22)Vapour Pressure: 3.67E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc2ccc1OC(=O)/C=C\c1c2)C
(2)InChI: InChI=1/C11H9NO3/c1-7(13)12-9-3-4-10-8(6-9)2-5-11(14)15-10/h2-6H,1H3,(H,12,13)
(3)InChIKey: UCNNBCBFCASUHR-UHFFFAOYAM
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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rat | LDLo | oral | 2gm/kg (2000mg/kg) | Cancer Research. Vol. 26, Pg. 619, 1966. |