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2-Thiophenecarboxaldehyde,5-(2-phenylethynyl)-

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Name

2-Thiophenecarboxaldehyde,5-(2-phenylethynyl)-

EINECS N/A
CAS No. 17257-10-2 Density 1.24g/cm3
PSA 45.31000 LogP 2.96040
Solubility N/A Melting Point N/A
Formula C13H8OS Boiling Point 388.6 °C at 760 mmHg
Molecular Weight 212.272 Flash Point 188.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 17257-10-2 (5-(2-PHENYLETH-1-YNYL)THIOPHENE-2-CARBALDEHYDE) Hazard Symbols IrritantXi
Synonyms

2-Thiophenecarboxaldehyde,5-(phenylethynyl)- (7CI,8CI,9CI);5-Phenylethynylthiophene-2-carboxaldehyde;5-Phenylethynylthiophene-2-aldehyde;

Article Data 6

2-Thiophenecarboxaldehyde,5-(2-phenylethynyl)- Specification

The 2-Thiophenecarboxaldehyde,5-(2-phenylethynyl)-, with CAS registry number 17257-10-2, has the systematic name of 5-(phenylethynyl)thiophene-2-carbaldehyde. Besides this, it is also called 5-(2-Phenyleth-1-ynyl)thiophene-2-carbaldehyde. And the chemical formula of this chemical is C13H8OS.

Physical properties of 2-Thiophenecarboxaldehyde,5-(2-phenylethynyl)-: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 310.52; (6)ACD/BCF (pH 7.4): 310.52; (7)ACD/KOC (pH 5.5): 2115.63; (8)ACD/KOC (pH 7.4): 2115.63; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.31 Å2; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 61.84 cm3; (15)Molar Volume: 169.8 cm3; (16)Polarizability: 24.51×10-24cm3; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 188.8 °C; (20)Enthalpy of Vaporization: 63.78 kJ/mol; (21)Boiling Point: 388.6 °C at 760 mmHg; (22)Vapour Pressure: 3.03E-06 mmHg at 25°C. 

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc2sc(C#Cc1ccccc1)cc2
(2)InChI: InChI=1/C13H8OS/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
(3)InChIKey: YFMUACLZRVJOBK-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C13H8OS/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
(5)Std. InChIKey: YFMUACLZRVJOBK-UHFFFAOYSA-N

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