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38439-93-9

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Basic Information
CAS No.: 38439-93-9
Name: 2,5-DIMETHOXYBENZENE-1,4-DIACETONITRILE
Article Data: 5
Molecular Structure:
Molecular Structure of 38439-93-9 (2,5-DIMETHOXYBENZENE-1,4-DIACETONITRILE)
Formula: C12H12N2O2
Molecular Weight: 216.239
Synonyms: 2,2'-(2,5-Dimethoxy-1,4-phenylene)diacetonitrile;
Density: 1.139 g/cm3
Melting Point: 198 ºC
Boiling Point: 396.3 °C at 760 mmHg
Flash Point: 164 °C
Hazard Symbols: IrritantXi
PSA: 66.04000
LogP: 1.83596
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Specification

The 1,4-Benzenediacetonitrile,2,5-dimethoxy-, with the CAS registry number 38439-93-9, is also known as 2,2'-(2,5-Dimethoxy-1,4-phenylene)diacetonitrile. It belongs to the product category of Aromatic Nitriles. This chemical's molecular formula is C12H12N2O2 and molecular weight is 216.2359. What's more, its IUPAC name is 2-[4-(Cyanomethyl)-2,5-dimethoxyphenyl]acetonitrile.

Physical properties about 1,4-Benzenediacetonitrile,2,5-dimethoxy- are: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 66.04 Å2; (7)Index of Refraction: 1.528; (8)Molar Refractivity: 58.53 cm3; (9)Molar Volume: 189.8 cm3; (10)Polarizability: 23.2×10-24 cm3; (11)Surface Tension: 44.5 dyne/cm; (12)Density: 1.139 g/cm3; (13)Flash Point: 164 °C; (14)Enthalpy of Vaporization: 64.66 kJ/mol; (15)Boiling Point: 396.3 °C at 760 mmHg; (16)Vapour Pressure: 1.73E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCc1cc(OC)c(cc1OC)CC#N
(2) InChI: InChI=1/C12H12N2O2/c1-15-11-7-10(4-6-14)12(16-2)8-9(11)3-5-13/h7-8H,3-4H2,1-2H3
(3) InChIKey: ITOCIRIGKGMWME-UHFFFAOYAR