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CAS No.: | 51749-83-8 |
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Name: | 1,8-Dichloro-9,10-bis(phenylethynyl) anthracene |
Molecular Structure: | |
Formula: | C30H16Cl2 |
Molecular Weight: | 447.363 |
Synonyms: | Anthracene,1,8-dichloro-9,10-bis(phenylethynyl)- (9CI);1,8-Dichloro-9,10-bis(phenylethynyl)anthracene;9,10-Bis(phenylethynl)-1,8-dichloroanthracene; |
Density: | 1.35 g/cm3 |
Melting Point: | 168-170 °C |
Boiling Point: | 658.4 °C at 760 mmHg |
Flash Point: | 345.8 °C |
Appearance: | orange powder |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22-36/37/38-40 |
Safety: | 26-36/37/39-45 |
PSA: | 0.00000 |
LogP: | 8.09940 |
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The systematic name of Anthracene,1,8-dichloro-9,10-bis(2-phenylethynyl)- is 1,8-dichloro-9,10-bis(phenylethynyl)anthracene. With the CAS registry number 51749-83-8, it is also named as 9,10-Bis(phenylethynl)-1,8-dichloroanthracene. Besides, it is orange powder, which should be stored in sealed, cool and dry place. In addition, its molecular formula is C30H16Cl2 and molecular weight is 447.36.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 11.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.03; (4)ACD/LogD (pH 7.4): 11.03; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.76; (13)Molar Refractivity: 135.48 cm3; (14)Molar Volume: 329.2 cm3; (15)Surface Tension: 68.8 dyne/cm; (16)Density: 1.35 g/cm3; (17)Flash Point: 345.8 °C; (18)Melting Point: 168-170 °C; (19)Enthalpy of Vaporization: 93.4 kJ/mol; (20)Boiling Point: 658.4 °C at 760 mmHg; (21)Vapour Pressure: 1.78E-16 mmHg at 25 °C.
Preparation of Anthracene,1,8-dichloro-9,10-bis(2-phenylethynyl)-: this chemical can be prepared by 1,8-Dichloro-9,10-bis-phenylethynyl-9,10-dihydro-anthracene-9,10-diol.
This reaction needs SnCl2 and Acetic acid. The yield is 37 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. Limited evidence of a carcinogenic effect. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1c5c(ccc1)c(C#Cc2ccccc2)c3cccc(Cl)c3c5C#Cc4ccccc4
(2)InChI: InChI=1/C30H16Cl2/c31-27-15-7-13-24-23(19-17-21-9-3-1-4-10-21)25-14-8-16-28(32)30(25)26(29(24)27)20-18-22-11-5-2-6-12-22/h1-16H
(3)InChIKey: YONGNHJIWAYNLC-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C30H16Cl2/c31-27-15-7-13-24-23(19-17-21-9-3-1-4-10-21)25-14-8-16-28(32)30(25)26(29(24)27)20-18-22-11-5-2-6-12-22/h1-16H
(5)Std. InChIKey: YONGNHJIWAYNLC-UHFFFAOYSA-N