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| CAS No.: | 1785-61-1 |
|---|---|
| Name: | 1,3-Diethynylbenzene |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C10H6 |
| Molecular Weight: | 126.158 |
| Synonyms: | Benzene,m-diethynyl- (6CI,7CI,8CI);m-Diethynylbenzene; |
| Density: | 1.009 g/cm3 |
| Melting Point: | -3 °C |
| Boiling Point: | 206.948 °C at 760 mmHg |
| Flash Point: | 66.472 °C |
| Hazard Symbols: |
 F, T
|
| Risk Codes: | 36/37/38-23/24/25-11 |
| Safety: | 22-24/25-36/37/39-15-3/7/9 |
| PSA: | 0.00000 |
| LogP: | 1.64920 |
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Specification
The Benzene, 1,3-diethynyl-, with the CAS registry number 1785-61-1, has the systematic name of 1,3-diethynylbenzene. It belongs to the following product categories: Acetylenes; Acetylenic Hydrocarbons having Benzene Ring; Alkynes; Organic Building Blocks; Terminal. And the molecular formula of the chemical is C10H6.
The characteristics of Benzene, 1,3-diethynyl- are as followings: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.58; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 53.96; (6)ACD/BCF (pH 7.4): 53.96; (7)ACD/KOC (pH 5.5): 604.58; (8)ACD/KOC (pH 7.4): 604.58; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 40.87 cm3; (15)Molar Volume: 125 cm3; (16)Polarizability: 16.2×10-24cm3; (17)Surface Tension: 43.3 dyne/cm; (18)Density: 1 g/cm3; (19)Flash Point: 66.5 °C; (20)Enthalpy of Vaporization: 42.51 kJ/mol; (21)Boiling Point: 206.9 °C at 760 mmHg; (22)Vapour Pressure: 0.332 mmHg at 25°C.
Uses of Benzene, 1,3-diethynyl-: It can react with bis-isopropoxythiocarbonyl-disulfane to produce 1,3-bis(2-oxo-1,3-dithiol-4-yl)benzene. This reaction will need reagent AIBN, and the menstruum benzene. The reaction time is 17 hours with heating, and the yield is about 50%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C(#C)c1cccc(C#C)c1
(2)InChI: InChI=1/C10H6/c1-3-9-6-5-7-10(4-2)8-9/h1-2,5-8H
(3)InChIKey: PNXLPYYXCOXPBM-UHFFFAOYAG