Name: 1,8-Dichloro-9,10-bis(phenylethynyl) anthracene
SKU: 51749-83-8

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Basic Information

Molecular Structure:
CAS No.:	51749-83-8
Name:	1,8-Dichloro-9,10-bis(phenylethynyl) anthracene

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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Specification

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 SnCl₂and 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