CAS No.13001-40-6,1,4-Bis(4-cyanostyryl)benzene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13001-40-6
Name:	1,4-Bis(4-cyanostyryl)benzene
Article Data:	7
Cas Database

Formula:	C₂₄H₁₆N₂
Molecular Weight:	332.404
Synonyms:	1,4-Bis(4-cyanostyryl)benzene;1,4-Bis(p-cyanostyryl)benzene;Blankophor ER;C.I. 40705;C.I. FluorescentBrightener 199;Fluorescent Brightener 199;Palanil Brilliant White R;Ultraphor RN;Benzonitrile,4,4'-(p-phenylenedivinylene)di- (7CI,8CI);
EINECS:	235-836-7
Density:	1.18 g/cm³
Melting Point:	230-234 °C
Boiling Point:	571.3 °C at 760 mmHg
Flash Point:	272.8 °C
Appearance:	Light yellow
PSA:	47.58000
LogP:	5.77076

Synthetic route

: 1552-41-6
diethyl [(4-cyanophenyl)methyl]phosphonate

: 623-27-8
terephthalaldehyde,

: 13001-40-6
1,4-bis(p-cyanostyryl)benzene

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran at 20℃; for 1h;	52%

: 623-27-8
terephthalaldehyde,

: 104-85-8
para-methylbenzonitrile

: 13001-40-6
1,4-bis(p-cyanostyryl)benzene

Conditions

Conditions	Yield
With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride at 45℃; for 5h;	18%

: 623-27-8
terephthalaldehyde,

: 26104-68-7
(p-cyanobenzyl)triphenylphosphonium bromide

: 13001-40-6
1,4-bis(p-cyanostyryl)benzene

Conditions

Conditions	Yield
With sodium ethanolate In ethanol for 3.5h;	17%

: 1552-41-6
diethyl [(4-cyanophenyl)methyl]phosphonate

: 72436-40-9
4-[(E)-2-(4-Formyl-phenyl)-vinyl]-benzonitrile

: 13001-40-6
1,4-bis(p-cyanostyryl)benzene

Conditions

Conditions	Yield
With potassium hydroxide In N,N-dimethyl-formamide Yield given;

: 4-[(E)-2-(4-Cyano-phenyl)-vinyl]-benzoic acid

: 13001-40-6
1,4-bis(p-cyanostyryl)benzene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: SOCl2 2: H2 / 5 percent Pd/BaSO4, "quinoline S" / xylene / Heating 3: KOH / dimethylformamide View Scheme

: 73755-13-2
4-[(E)-2-(4-Cyano-phenyl)-vinyl]-benzoyl chloride

: 13001-40-6
1,4-bis(p-cyanostyryl)benzene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: H2 / 5 percent Pd/BaSO4, "quinoline S" / xylene / Heating 2: KOH / dimethylformamide View Scheme

: 3435-51-6
4-ethenylbenzonitrile

: 624-38-4
para-diiodobenzene

: 13001-40-6
1,4-bis(p-cyanostyryl)benzene

Conditions

Conditions	Yield
With triphenyl phosphite; triethylamine; bis(dibenzylideneacetone)-palladium(0) In N,N-dimethyl-formamide at 120℃; Heck Reaction;

: 105-07-7
4-cyanobenzaldehyde

: 13001-40-6
1,4-bis(p-cyanostyryl)benzene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Alkaline conditions 2: bis(dibenzylideneacetone)-palladium(0); triphenyl phosphite; triethylamine / N,N-dimethyl-formamide / 120 °C View Scheme

: 13001-40-6
1,4-bis(p-cyanostyryl)benzene

: 2,13-dicyano[5]helicene

Conditions

Conditions	Yield
With iodine; methyloxirane In benzene Dehydrogenation; photocyclization; Irradiation;	32%

: 13001-40-6
1,4-bis(p-cyanostyryl)benzene

: 81919-21-3
1,4-bis<2-(4-cyanophenyl)ethyl>benzene

Conditions

Conditions	Yield
With toluene-4-sulfonic acid hydrazide In 2-methoxy-ethanol for 16h; Heating;

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Specification

The Benzonitrile,4,4'-(1,4-phenylenedi-2,1-ethenediyl)bis- with the CAS number 13001-40-6 is also called 1,4-Bis(4-cyanostyryl)benzene. The IUPAC name is 4-[(E)-2-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile. Its molecular formula is C₂₄H₁₆N₂. The EINECS registry number is 235-836-7.

The properties of the Benzonitrile,4,4'-(1,4-phenylenedi-2,1-ethenediyl)bis- are: (1)ACD/LogP: 6.58; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 47.58 Å²; (7)Index of Refraction: 1.66; (8)Molar Refractivity: 103.64 cm³; (9)Molar Volume: 280.4 cm³; (10)Polarizability: 41.08×10^-24cm³; (11)Surface Tension: 59.9 dyne/cm; (12)Enthalpy of Vaporization: 85.67 kJ/mol; (13)Vapour Pressure: 4.61×10^-13 mmHg at 25°C.

Uses: This chemical can prepare dibenzo[c,g]phenanthrene-9,12-dicarbonitrile. This reaction needs reagent I₂, propylene oxide and solvent benzene. The yield is 32%. Tis reaction needs irradiation.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc3ccc(\C=C\c2ccc(\C=C\c1ccc(C#N)cc1)cc2)cc3
(2)InChI: InChI=1/C24H16N2/c25-17-23-13-9-21(10-14-23)7-5-19-1-2-20(4-3-19)6-8-22-11-15-24(18-26)16-12-22/h1-16H/b7-5+,8-6+
(3)InChIKey: KIAAMJMIIHTGBH-KQQUZDAGBF