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Propanedinitrile,2-[(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)methylene]-

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Name

Propanedinitrile,2-[(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)methylene]-

EINECS N/A
CAS No. 58293-56-4 Density 1.232 g/cm3
PSA 50.82000 LogP 2.88096
Solubility DMSO: soluble Melting Point N/A
Formula C16H15N3 Boiling Point 503.758 °C at 760 mmHg
Molecular Weight 249.315 Flash Point 232.819 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 58293-56-4 (DCVJ) Hazard Symbols IrritantXi
Synonyms

Malononitrile, (2,3,6,7-tetrahydro-1H,5H-benzo(ij)quinolizin-9-ylmethylene)-;(2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-ylmethylene)malononitrile;9-(2,2-Dicyanovinyl)julolidine;9-(Dicyanovinyl)julolidine;DCVJ;9-Julolidinylmethylenemalononitrile;

Article Data 5

Propanedinitrile,2-[(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)methylene]- Specification

The Propanedinitrile,2-[(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)methylene]-, with the CAS registry number 58293-56-4, is also known as Malononitrile, (2,3,6,7-Tetrahydro-1H,5H-benzo(ij)quinolizin-9-ylmethylene)-. This chemical's molecular formula is C16H15N3 and molecular weight is 249.31. What's more, its systematic name is (2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-ylmethylidene)propanedinitrile.

Physical properties of Propanedinitrile,2-[(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)methylene]- are: (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 7.4): 1.805; (6)ACD/KOC (pH 5.5): 53.079; (7)ACD/KOC (pH 7.4): 53.122; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 50.82 Å2; (12)Index of Refraction: 1.634; (13)Molar Refractivity: 72.403 cm3; (14)Molar Volume: 202.386 cm3; (15)Polarizability: 28.703×10-24cm3; (16)Surface Tension: 62.438 dyne/cm; (17)Density: 1.232 g/cm3; (18)Flash Point: 232.819 °C; (19)Enthalpy of Vaporization: 77.307 kJ/mol; (20)Boiling Point: 503.758 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cc2c3c1CCCN3CCC2)C=C(C#N)C#N
(2)Std. InChI: InChI=1S/C16H15N3/c17-10-13(11-18)7-12-8-14-3-1-5-19-6-2-4-15(9-12)16(14)19/h7-9H,1-6H2
(3)Std. InChIKey: LROAUBRDKLVBCP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08444,

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