CAS No.1849-27-0,1,4-BIS(PHENYLETHYNYL)BENZENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1849-27-0
Name:	1,4-BIS(PHENYLETHYNYL)BENZENE
Article Data:	62

Formula:	C₂₂H₁₄
Molecular Weight:	278.353
Synonyms:	Benzene,1,4-bis(phenylethynyl)- (9CI);Benzene, p-bis(phenylethynyl)- (6CI,7CI,8CI);1,4-Bis(2-phenylethynyl)benzene;1,4-Bis(phenylethynyl)benzene;p-Bis(phenylethynyl)benzene;
Density:	1.15 g/cm³
Melting Point:	176 °C
Boiling Point:	446.3 °C at 760 mmHg
Flash Point:	219.8 °C
PSA:	0.00000
LogP:	4.48620

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Specification

The Benzene,1,4-bis(2-phenylethynyl)-, with the CAS registry number 1849-27-0, is also known as Bisphenylethynylbenzene. This chemical's molecular formula is C₂₂H₁₄ and molecular weight is 278.3466. Its systematic name is called 1,4-bis(phenylethynyl)benzene.

Physical properties of Benzene,1,4-bis(2-phenylethynyl)-: (1)ACD/LogP: 7.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.34; (4)ACD/LogD (pH 7.4): 7.34; (5)ACD/BCF (pH 5.5): 223718; (6)ACD/BCF (pH 7.4): 223718; (7)ACD/KOC (pH 5.5): 234904.38; (8)ACD/KOC (pH 7.4): 234904.38; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.674; (11)Molar Refractivity: 90.71 cm³; (12)Molar Volume: 241.6 cm³; (13)Surface Tension: 57.1 dyne/cm; (14)Density: 1.15 g/cm³; (15)Flash Point: 219.8 °C; (16)Enthalpy of Vaporization: 67.73 kJ/mol; (17)Boiling Point: 446.3 °C at 760 mmHg; (18)Vapour Pressure: 9.71E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by phenylethynyl-magnesium bromide and 1,4-dibromo-benzene. This reaction will need solvent tetrahydrofuran. The reaction time is 2 hours with reaction temperature of 66 °C. The yield is about 92%.

Uses of Benzene,1,4-bis(2-phenylethynyl)-: it can be used to produce 1-phenyl-2-(4-phenylethynyl-phenyl)-ethane-1,2-dione at temperature of 155 °C. This reaction will need reagent DMSO, I₂ with reaction time of 17 hours. The yield is about 45%.

You can still convert the following datas into molecular structure:
(1)SMILES: C(#Cc2ccc(C#Cc1ccccc1)cc2)c3ccccc3
(2)InChI: InChI=1/C22H14/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H
(3)InChIKey: FPVSTPLZJLYNMB-UHFFFAOYAU