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13667-12-4

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Basic Information
CAS No.: 13667-12-4
Name: 4-Bromo diphenylacetylene
Article Data: 180
Molecular Structure:
Molecular Structure of 13667-12-4 (4-Bromo diphenylacetylene)
Formula: C14H9Br
Molecular Weight: 257.129
Synonyms: Acetylene,(p-bromophenyl)phenyl- (7CI,8CI);Benzene, 1-bromo-4-(phenylethynyl)- (9CI);(4-Bromophenyl)phenylacetylene;(p-Bromophenyl)phenylacetylene;1-(p-Bromophenyl)-2-phenylacetylene;4-Bromotolan;NSC 155340;p-Bromotolan;p-Bromotolane;
Density: 1.43 g/cm3
Melting Point: 83.0 to 87.0 °C
Boiling Point: 343.4 °C at 760 mmHg
Flash Point: 160.5 °C
PSA: 0.00000
LogP: 3.84890
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Specification

The Benzene, 1-bromo-4-(2-phenylethynyl)-, with the CAS registry number 13667-12-4, is also known as 4-Bromo diphenylacetylene. This chemical's molecular formula is C14H9Br and molecular weight is 257.12526. What's more, its IUPAC name is 1-Bromo-4-(2-phenylethynyl)benzene.

Physical properties about Benzene, 1-bromo-4-(2-phenylethynyl)- are: (1)ACD/LogP: 5.55; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 0; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 0 Å2; (7)Index of Refraction: 1.661; (8)Molar Refractivity: 66.45 cm3; (9)Molar Volume: 179.6 cm3; (10)Polarizability: 26.34×10-24 cm3; (11)Surface Tension: 53.5 dyne/cm; (12)Density: 1.43 g/cm3; (13)Flash Point: 160.5 °C; (14)Enthalpy of Vaporization: 56.4 kJ/mol; (15)Boiling Point: 343.4 °C at 760 mmHg; (16)Vapour Pressure: 0.00014 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2ccc(C#Cc1ccccc1)cc2
(2) InChI: InChI=1/C14H9Br/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H
(3) InChIKey: XLHCHVUFUPJPEO-UHFFFAOYAQ