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1,2-Benzenedicarbonitrile,3,6-dibutoxy-

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Name

1,2-Benzenedicarbonitrile,3,6-dibutoxy-

EINECS N/A
CAS No. 75942-37-9 Density 1.07 g/cm3
PSA 66.04000 LogP 3.78776
Solubility N/A Melting Point 190-191°C (lit.)
Formula C16H20N2O2 Boiling Point 447.4 °C at 760 mmHg
Molecular Weight 272.347 Flash Point 173.7 °C
Transport Information N/A Appearance N/A
Safety 36 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 75942-37-9 (3 6-DIBUTOXY-1 2-BENZENEDICARBONITRILE) Hazard Symbols Xn
Synonyms

3,6-Dibutoxy-1,2-benzenedicarbonitrile;3,6-Dibutoxy-1,2-dicyanobenzene;3,6-Dibutoxyphthalonitrile;

Article Data 3

1,2-Benzenedicarbonitrile,3,6-dibutoxy- Specification

This chemical is called 1,2-Benzenedicarbonitrile,3,6-dibutoxy-, and its systematic name is 3,6-dibutoxybenzene-1,2-dicarbonitrile. With the molecular formula of C16H20N2O2, its molecular weight is 272.34. The CAS registry number of this chemical is 75942-37-9.

Other characteristics of the 1,2-Benzenedicarbonitrile,3,6-dibutoxy- can be summarised as followings: (1)ACD/LogP: 4.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.49; (4)ACD/LogD (pH 7.4): 4.49; (5)ACD/BCF (pH 5.5): 1532.59; (6)ACD/BCF (pH 7.4): 1532.59; (7)ACD/KOC (pH 5.5): 6633.24; (8)ACD/KOC (pH 7.4): 6633.24; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 66.04 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 76.4 cm3; (15)Molar Volume: 252.6 cm3; (16)Polarizability: 30.28×10-24cm3; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.07 g/cm3; (19)Flash Point: 173.7 °C; (20)Enthalpy of Vaporization: 70.57 kJ/mol; (21)Boiling Point: 447.4 °C at 760 mmHg; (22)Vapour Pressure: 3.37E-08 mmHg at 25°C.

Production method of this chemical: The 1,2-Benzenedicarbonitrile,3,6-dibutoxy- could be obtained by the reactants of 1-iodo-butane and 3,6-dihydroxy-phthalonitrile. This reaction needs the reagent of potassium, carbonate, and the solvent of acetone. The yield is 50 %. In addition, this reaction should be taken for 60 hours. The other condition is heating.

The 1,2-Benzenedicarbonitrile,3,6-dibutoxy- could be obtained by the reactants of 1-iodo-butane and 3,6-dihydroxy-phthalonitrile

When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: N#Cc1c(OCCCC)ccc(OCCCC)c1C#N
2.InChI: InChI=1/C16H20N2O2/c1-3-5-9-19-15-7-8-16(20-10-6-4-2)14(12-18)13(15)11-17/h7-8H,3-6,9-10H2,1-2H3
3.InChIKey: RJFAMAFEWDBSLX-UHFFFAOYAR

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