1-Chloro-9,10-bis(phenylethynyl)anthracene

The IUPAC name of 1-Chloro-9,10-bis(phenylethynyl)anthracene is 1-chloro-9,10-bis(2-phenylethynyl)anthracene. With the CAS registry number 41105-35-5, it is also named as Anthracene, 9,10-bis(phenylethynyl)-1-chloro-. The product's categories are Acetylenes; Anthracenes; Functionalized Acetylenes. Besides, it is orange powder, which should be stored in sealed, cool, dry place. In addition, its molecular formula is C₃₀H₁₇Cl and molecular weight is 412.92.

The other characteristics of this product can be summarized as: (1)EINECS: 255-220-1; (2)ACD/LogP: 10.40; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 10.4; (5)ACD/LogD (pH 7.4): 10.4; (6)ACD/BCF (pH 5.5): 1000000; (7)ACD/BCF (pH 7.4): 1000000; (8)ACD/KOC (pH 5.5): 10000000; (9)ACD/KOC (pH 7.4): 10000000; (10)#H bond acceptors: 0; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.757; (14)Molar Refractivity: 130.65 cm³; (15)Molar Volume: 318.4 cm³; (16)Surface Tension: 67 dyne/cm; (17)Density: 1.29 g/cm³; (18)Flash Point: 331.9 °C; (19)Melting point: 203-205 °C; (20)Enthalpy of Vaporization: 90.62 kJ/mol; (21)Boiling Point: 636.6 °C at 760 mmHg; (22)Vapour Pressure: 2.07E-15 mmHg at 25 °C.

Preparation of 1-Chloro-9,10-bis(phenylethynyl)anthracene: this chemical can be prepared by 1-Chlor-9,10-bis-phenylethinyl-9,10-dihydroxy-9,10-dihydro-anthracen.



This reaction needs SnCl₂ and Acetic acid. The yield is 68 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc5cccc4c(C#Cc1ccccc1)c2ccccc2c(C#Cc3ccccc3)c45
(2)InChI: InChI=1/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H
(3)InChIKey: IMMCAKJISYGPDQ-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H
(5)Std. InChIKey: IMMCAKJISYGPDQ-UHFFFAOYSA-N