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326-72-7

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Basic Information
CAS No.: 326-72-7
Name: 4,4,4-TRIFLUORO-1-(5-METHYL-THIOPHEN-2-YL)-BUTANE-1,3-DIONE
Article Data: 2
Molecular Structure:
Molecular Structure of 326-72-7 (4,4,4-TRIFLUORO-1-(5-METHYL-THIOPHEN-2-YL)-BUTANE-1,3-DIONE)
Formula: C9H7F3O2S
Molecular Weight: 236.215
Synonyms: 1,1,1-Trifluoro-4-(5'-methyl-2'-thienyl)butane-2,4-dione;NSC 80372;4,4,4-Trifluoro-1-(5-methyl-2-thienyl)butane-1,3-dione;
Density: 1.363 g/cm3
Boiling Point: 289.3 °C at 760 mmHg
Flash Point: 128.8 °C
PSA: 62.38000
LogP: 2.76070
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Specification

The CAS register number of 1,3-Butanedione,4,4,4-trifluoro-1-(5-methyl-2-thienyl)- is 326-72-7. It also can be called as 1,1,1-Trifluoro-4-(5'-methyl-2'-thienyl)butane-2,4-dione and the systematic name about this chemical is 4,4,4-trifluoro-1-(5-methylthiophen-2-yl)butane-1,3-dione. The molecular formula about this chemical is C9H7F3O2S and the molecular weight is 236.21.

Physical properties about 1,3-Butanedione,4,4,4-trifluoro-1-(5-methyl-2-thienyl)- are: (1)ACD/LogP: 4.22; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 62.38Å2; (5)Index of Refraction: 1.48; (6)Molar Refractivity: 49.24 cm3; (7)Molar Volume: 173.2 cm3; (8)Polarizability: 19.52x10-24cm3; (9)Surface Tension: 35 dyne/cm; (10)Flash Point: 128.8 °C; (11)Enthalpy of Vaporization: 52.86 kJ/mol; (12)Boiling Point: 289.3 °C at 760 mmHg; (13)Vapour Pressure: 0.00222 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1sc(cc1)C)CC(=O)C(F)(F)F
(2)InChI: InChI=1/C9H7F3O2S/c1-5-2-3-7(15-5)6(13)4-8(14)9(10,11)12/h2-3H,4H2,1H3
(3)InChIKey: UCEAQWOZGAFPPB-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H7F3O2S/c1-5-2-3-7(15-5)6(13)4-8(14)9(10,11)12/h2-3H,4H2,1H3
(5)Std. InChIKey: UCEAQWOZGAFPPB-UHFFFAOYSA-N