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16954-74-8

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Basic Information
CAS No.: 16954-74-8
Name: 2-(DICYANOMETHYLENE)INDAN-1,3-DIONE
Article Data: 21
Molecular Structure:
Molecular Structure of 16954-74-8 (2-(DICYANOMETHYLENE)INDAN-1,3-DIONE)
Formula: C12H4N2O2
Molecular Weight: 208.176
Synonyms: 2-(Dicyanomethylene)-1,3-indandione;D2,a-Indanmalononitrile, 1,3-dioxo- (8CI);Propanedinitrile,(1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)- (9CI);
Density: 1.485g/cm3
Melting Point: 270°C (dec.)
Boiling Point: 347.9 °C at 760 mmHg
Flash Point: 164.2 °C
Hazard Symbols: R20/22:Harmful by inhalation and if swallowed.;
Risk Codes: 20/22
Safety: 22-36/37
PSA: 81.72000
LogP: 1.40936
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Specification

The Propanedinitrile,2-(1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)-, with CAS registry number 16954-74-8, has the systematic name of (1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)propanedinitrile. And the chemical formula of this chemical is C12H4N2O2.

Physical properties of Propanedinitrile,2-(1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)-: (1)ACD/LogP: 0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1.06; (6)ACD/BCF (pH 7.4): 1.06; (7)ACD/KOC (pH 5.5): 36.18; (8)ACD/KOC (pH 7.4): 36.18; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 81.72 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 51.99 cm3; (15)Molar Volume: 140.1 cm3; (16)Polarizability: 20.61×10-24cm3; (17)Surface Tension: 82.1 dyne/cm; (18)Density: 1.485 g/cm3; (19)Flash Point: 164.2 °C; (20)Enthalpy of Vaporization: 59.23 kJ/mol; (21)Boiling Point: 347.9 °C at 760 mmHg; (22)Vapour Pressure: 5.2E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by malononitrile and indan-1,2,3-trione hydrate by heating. This reaction will need reagent H2O.

Propanedinitrile,2-(1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)- can be prepared by malononitrile and indan-1,2,3-trione hydrate

When you are using this chemical, please be cautious about it as the following:
The Propanedinitrile,2-(1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)- is harmful by inhalation and if swallowed, so do not breathe dust. When use it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C/C(C#N)=C2\C(=O)c1ccccc1C2=O
(2)InChI: InChI=1/C12H4N2O2/c13-5-7(6-14)10-11(15)8-3-1-2-4-9(8)12(10)16/h1-4H
(3)InChIKey: WQFLMIPTYDGFOB-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C12H4N2O2/c13-5-7(6-14)10-11(15)8-3-1-2-4-9(8)12(10)16/h1-4H
(5)Std. InChIKey: WQFLMIPTYDGFOB-UHFFFAOYSA-N