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Benzene,1,1'-(1,3-butadiene-1,4-diyl)bis-

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Name

Benzene,1,1'-(1,3-butadiene-1,4-diyl)bis-

EINECS 212-952-6
CAS No. 886-65-7 Density 1.035 g/cm3
PSA 0.00000 LogP 3.08980
Solubility 1.230 mg/L at 25 °C in water Melting Point 86-87 °C(lit.)
Formula C16H14 Boiling Point 367 °C at 760 mmHg
Molecular Weight 206.287 Flash Point 190 °C
Transport Information N/A Appearance white to pale yellow crystals or needles
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 886-65-7 (1,4-DIPHENYLBUTADIYNE) Hazard Symbols IrritantXi
Synonyms

1,3-Butadiene,1,4-diphenyl- (8CI);1,4-Diphenyl-1,3-butadiene;1,4-Diphenylbutadiene;1,4-Diphenylerythrene;Bistyryl;DPB (fluor);Distyryl;NSC 122702;a,w-Diphenylbutadiene;

Article Data 433

Benzene,1,1'-(1,3-butadiene-1,4-diyl)bis- Specification

This chemical is called Benzene, 1,1'-(1,3-butadiene-1,4-diyl)bis-, and its systematic name is 1,1'-(1E,3E)-buta-1,3-diene-1,4-diyldibenzene. With the CAS registry number of 886-65-7, its appearance is white to pale yellow crystals or needles. This chemical is soluble in alcohol, slightly soluble in ether.

Other characteristics of the Benzene, 1,1'-(1,3-butadiene-1,4-diyl)bis- can be summarised as followings: (1)ACD/LogP: 4.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.63; (4)ACD/LogD (pH 7.4): 4.63; (5)ACD/BCF (pH 5.5): 1935.6; (6)ACD/BCF (pH 7.4): 1935.6; (7)ACD/KOC (pH 5.5): 7839.71; (8)ACD/KOC (pH 7.4): 7839.71; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 72.97 cm3; (15)Molar Volume: 199.2 cm3; (16)Polarizability: 28.92×10-24cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.035 g/cm3; (19)Flash Point: 190 °C; (20)Enthalpy of Vaporization: 58.94 kJ/mol; (21)Boiling Point: 367 °C at 760 mmHg; (22)Vapour Pressure: 2.97E-05 mmHg at 25°C.

Production method of this chemical: The Benzene, 1,1'-(1,3-butadiene-1,4-diyl)bis- could be obtained by the reactant of (trans-2-bromo-vinyl)-benzene. This reaction needs the reagent of LiCrH4*2LiCl*2THF, and the solvent of tetrahydrofuran. The yield is 93 %. In addition, this reaction should be taken for 12 hours at the temperature of 25 °C. 

Uses of this chemical: The 1,4-diphenyl-butane could be obtained by the reactant of Benzene, 1,1'-(1,3-butadiene-1,4-diyl)bis-. This reaction needs the reagents of Cp2Ti(C2Ph2), H2, and the solvent of benzene. The yield is 93.9 %. In addition, this reaction should be taken for 15 minutes at the ambient temperature.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when 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: C(\C=C\c1ccccc1)=C/c2ccccc2
2.InChI: InChI=1/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+
3.InChIKey: JFLKFZNIIQFQBS-FNCQTZNRBI

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