1,3-Butanedione,1-(2-thienyl)- supplier

Name
1-thiophen-2-ylbutane-1,3-dione
EINECS
CAS No. 3051-27-2
Article Data28
CAS DataBase
Density 1.196 g/cm³
Solubility
Melting Point
Formula C₈H₈O₂S
Boiling Point 291.4 °C at 760 mmHg
Molecular Weight 168.216
Flash Point 130 °C
Transport Information
Appearance
Safety 26
Risk Codes 36
Molecular Structure
Hazard Symbols
Synonyms 1-(2-Thienyl)-1,3-butanedione;1-(Thiophen-2-yl)butane-1,3-dione;2-Thenoylacetone;NSC 80371;Thenoylacetone;1-(2-Thienyl)butane-1,3-dione;
PSA 62.38000
LogP 1.90990

1,3-Butanedione,1-(2-thienyl)- Specification

The 1,3-Butanedione,1-(2-thienyl)-, with the CAS registry number 3051-27-2, is also known as 1-(2-Thienyl)-1,3-butanedione. This chemical's molecular formula is C₈H₈O₂S and molecular weight is 168.21. What's more, its systematic name is 1-(Thiophen-2-yl)butane-1,3-dione.

Physical properties of 1,3-Butanedione,1-(2-thienyl)- are: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 23.5; (6)ACD/BCF (pH 7.4): 22.24; (7)ACD/KOC (pH 5.5): 333.36; (8)ACD/KOC (pH 7.4): 315.53; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 62.38 Å²; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 43.96 cm³; (15)Molar Volume: 140.5 cm³; (16)Polarizability: 17.42×10^-24cm³; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.196 g/cm³; (19)Flash Point: 130 °C; (20)Enthalpy of Vaporization: 53.08 kJ/mol; (21)Boiling Point: 291.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00195 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(=O)C1=CC=CS1
(2)InChI: InChI=1S/C8H8O2S/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3
(3)InChIKey: BSXCLFYNJYBVPM-UHFFFAOYSA-N

Product Name

1-thiophen-2-ylbutane-1,3-dione

1,3-Butanedione,1-(2-thienyl)- Specification

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