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80591-41-9

Basic Information
CAS No.: 80591-41-9
Name: 3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERIDINE
Article Data: 1
Molecular Structure:
Molecular Structure of 80591-41-9 (3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERIDINE)
Formula: C8H9F3N2O2
Molecular Weight: 222.16
Synonyms: 3(2H)-Pyridazinone,5-chloro-6-(p-chlorophenyl)- (7CI);5-Chloro-6-(4-chlorophenyl)-3(2H)-pyridazinone;
Density: 1.41 g/cm3
Melting Point: 178-180 °C
Boiling Point: 314.8 °C at 760 mmHg
Flash Point: 144.2 °C
Hazard Symbols: IrritantXi
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39
PSA: 45.75000
LogP: 2.74370
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Specification

The 3(2H)-Pyridazinone,5-chloro-6-(4-chlorophenyl)- is an organic compound with the formula C8H9F3N2O2. The systematic name of this chemical is 3-isocyanato-1-(trifluoroacetyl)piperidine. With the CAS registry number 80591-41-9, it is also named as 2,2,2-Trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone.

Physical properties about 3(2H)-Pyridazinone,5-chloro-6-(4-chlorophenyl)- are: (1)ACD/LogP: 2.40; (2)ACD/LogD (pH 5.5): 2.4; (3)ACD/LogD (pH 7.4): 2.4; (4)ACD/BCF (pH 5.5): 39.35; (5)ACD/BCF (pH 7.4): 39.35; (6)ACD/KOC (pH 5.5): 482.27; (7)ACD/KOC (pH 7.4): 482.27; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 49.74 Å2; (11)Index of Refraction: 1.494; (12)Molar Refractivity: 45.72 cm3; (13)Molar Volume: 157 cm3; (14)Polarizability: 18.12×10-24cm3; (15)Surface Tension: 37.6 dyne/cm; (16)Density: 1.41 g/cm3; (17)Flash Point: 144.2 °C; (18)Enthalpy of Vaporization: 55.6 kJ/mol; (19)Boiling Point: 314.8 °C at 760 mmHg; (20)Vapour Pressure: 0.000455 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N1CCCC(/N=C=O)C1)C(F)(F)F
(2)InChI: InChI=1/C8H9F3N2O2/c9-8(10,11)7(15)13-3-1-2-6(4-13)12-5-14/h6H,1-4H2
(3)InChIKey: GWKIESDMPBYSIK-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H9F3N2O2/c9-8(10,11)7(15)13-3-1-2-6(4-13)12-5-14/h6H,1-4H2
(5)Std. InChIKey: GWKIESDMPBYSIK-UHFFFAOYSA-N