CAS No.10075-85-1,9,10-Bis(phenylethynyl)anthracene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	10075-85-1
Name:	9,10-Bis(phenylethynyl)anthracene
Article Data:	31

Formula:	C₃₀H₁₈
Molecular Weight:	378.473
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;
EINECS:	233-210-8
Density:	1.23 g/cm³
Melting Point:	252-258 °C
Boiling Point:	614.3 °C at 760 mmHg
Flash Point:	325.6 °C
Solubility:	It is insoluble in water but is soluble in most organic solvents such as carbon disulfide, alcohols, benzene, chloroform, and hydronaphthalenes.
Appearance:	orange crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	0.00000
LogP:	6.79260

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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