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9,10-Bis(phenylethynyl)anthracene

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Name

9,10-Bis(phenylethynyl)anthracene

EINECS 233-210-8
CAS No. 10075-85-1 Density 1.23 g/cm3
PSA 0.00000 LogP 6.79260
Solubility It is insoluble in water but is soluble in most organic solvents such as carbon disulfide, alcohols, benzene, chloroform, and hydronaphthalenes. Melting Point 252-258 °C
Formula C30H18 Boiling Point 614.3 °C at 760 mmHg
Molecular Weight 378.473 Flash Point 325.6 °C
Transport Information N/A Appearance orange crystalline powder
Safety 26-36-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 10075-85-1 (9,10-Bis(phenylethynyl)anthracene) Hazard Symbols IrritantXi
Synonyms

Anthracene,9,10-bis(phenylethynyl)- (6CI,7CI,8CI,9CI);9,10-Bis(phenethynyl)anthracene;9,10-Bis(phenylethynyl)anthracene;9,10-Bis(phenylvinyl)anthracene;BPEA;BPEA(scintillator additive);Cyalume Green;

Article Data 31

9,10-Bis(phenylethynyl)anthracene Specification

The IUPAC name of 9,10-Bis(phenylethynyl)anthracene is 9,10-bis(2-phenylethynyl)anthracene. With the CAS registry number 10075-85-1, it is also named as Anthracene, 9,10-bis(2-phenylethynyl)-. The product's categories are Acetylenes; Acetylenic Hydrocarbons having Benzene Ring; Anthracenes. Besides, it is orange crystalline powder, which is light sensitive. In addition, its molecular formula is C30H18 and molecular weight is 378.47.

The other characteristics of this product can be summarized as: (1)EINECS: 233-210-8; (2)ACD/LogP: 9.80; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 9.8; (5)ACD/LogD (pH 7.4): 9.8; (6)ACD/BCF (pH 5.5): 1000000; (7)ACD/BCF (pH 7.4): 1000000; (8)ACD/KOC (pH 5.5): 5127325; (9)ACD/KOC (pH 7.4): 5127325; (10)#H bond acceptors: 0; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.753; (14)Molar Refractivity: 125.82 cm3; (15)Molar Volume: 307.6 cm3; (16)Surface Tension: 65.1 dyne/cm; (17)Density: 1.23 g/cm3; (18)Flash Point: 325.6 °C; (19)Melting point: 252-258 °C; (20)Enthalpy of Vaporization: 87.81 kJ/mol; (21)Boiling Point: 614.3 °C at 760 mmHg; (22)Vapour Pressure: 2.3E-14 mmHg at 25 °C.

Preparation of 9,10-Bis(phenylethynyl)anthracene: this chemical can be prepared by 9,10-Dihydro-9,10-dihydroxy-9,10-bis-(phenylethinyl)-anthracen.



This reaction needs 57percent aq. HI, Diethyl ether and H2O. The yield is 92 %.

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, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: C(#Cc1ccccc1)c4c2ccccc2c(C#Cc3ccccc3)c5ccccc45
(2)InChI: InChI=1/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H
(3)InChIKey: ZHBOFZNNPZNWGB-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H
(5)Std. InChIKey: ZHBOFZNNPZNWGB-UHFFFAOYSA-N

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