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

Name
5-(2-PHENYLETH-1-YNYL)THIOPHENE-2-CARBALDEHYDE
EINECS
CAS No. 17257-10-2
Article Data6
CAS DataBase
Density 1.24g/cm³
Solubility
Melting Point
Formula C₁₃H₈OS
Boiling Point 388.6 °C at 760 mmHg
Molecular Weight 212.272
Flash Point 188.8 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms 2-Thiophenecarboxaldehyde,5-(phenylethynyl)- (7CI,8CI,9CI);5-Phenylethynylthiophene-2-carboxaldehyde;5-Phenylethynylthiophene-2-aldehyde;
PSA 45.31000
LogP 2.96040

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

Product Name

5-(2-PHENYLETH-1-YNYL)THIOPHENE-2-CARBALDEHYDE

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

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