1,3-Butanedione,4,4,4-trifluoro-1-(4-methoxyphenyl)- supplier

Name
4,4,4-TRIFLUORO-1-(4-METHOXYPHENYL)-1,3-BUTANEDIONE
EINECS
CAS No. 15191-68-1
Article Data34
CAS DataBase
Density 1.285 g/cm³
Solubility
Melting Point 57 °C
Formula C₁₁H₉F₃O₃
Boiling Point 309 °C at 760 mmHg
Molecular Weight 246.186
Flash Point 136.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 1,3-Butanedione,4,4,4-trifluoro-1-(p-methoxyphenyl)- (8CI);1-(4-Methoxyphenyl)-4,4,4-trifluoro-1,3-butanedione;4,4,4-Trifluoro-1-(4-methoxyphenyl)-1,3-butanedione;4-(4-Methoxyphenyl)-1,1,1-trifluorobutane-2,4-dione;4-Methoxy-1-(4,4,4-trifluoro-3-oxobutanoyl)benzene;Trifluoromethoxyphenylbutanedione;
PSA 43.37000
LogP 2.39940

Synthetic route

: 383-63-1
ethyl trifluoroacetate,

: 100-06-1
1-(4-methoxyphenyl)ethanone

: 15191-68-1
4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione

Conditions

Conditions	Yield
With sodium In methanol for 24h; Reflux;	92%
Stage #1: 1-(4-methoxyphenyl)ethanone With sodium hydride In N,N-dimethyl-formamide at -5 - 0℃; for 0.5h; Stage #2: ethyl trifluoroacetate, In N,N-dimethyl-formamide at 20℃; Claisen condensation;	90%
Stage #1: ethyl trifluoroacetate, With sodium hydride In tetrahydrofuran at 20℃; for 0.5h; Stage #2: 1-(4-methoxyphenyl)ethanone In tetrahydrofuran for 2h; Reflux;	89%

: (E)-1,1,1-Trifluoro-4-methoxy-4-(4-methoxy-phenyl)-but-3-en-2-one

: 15191-68-1
4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione

Conditions

Conditions	Yield
With sulfuric acid In water at 50℃; for 16h;	70%

: 100-06-1
1-(4-methoxyphenyl)ethanone

: 15191-68-1
4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione

Conditions

Conditions	Yield
	56%

: 407-38-5
2,2,2-trifluoroethyl trifluoroacetate

: 100-06-1
1-(4-methoxyphenyl)ethanone

: 15191-68-1
4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione

Conditions

Conditions	Yield
Stage #1: 1-(4-methoxyphenyl)ethanone With n-butyllithium; 1,1,1,3,3,3-hexamethyl-disilazane In tetrahydrofuran; hexane at -78℃; for 0.583333h; Inert atmosphere; Stage #2: 2,2,2-trifluoroethyl trifluoroacetate In tetrahydrofuran; hexane at -78℃; for 0.166667h; Inert atmosphere;

1,3-Butanedione,4,4,4-trifluoro-1-(4-methoxyphenyl)- Specification

The 1,3-Butanedione,4,4,4-trifluoro-1-(4-methoxyphenyl)-, with the CAS registry number 15191-68-1, is also known as 4-Methoxy-1-(4,4,4-trifluoro-3-oxobutanoyl)benzene. This chemical's molecular formula is C₁₁H₉F₃O₃ and molecular weight is 246.18. What's more, its systematic name is 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione.

Physical properties of 1,3-Butanedione,4,4,4-trifluoro-1-(4-methoxyphenyl)- are: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.15; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 802.04; (6)ACD/BCF (pH 7.4): 53.17; (7)ACD/KOC (pH 5.5): 3929.87; (8)ACD/KOC (pH 7.4): 260.5; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 52.71 cm³; (15)Molar Volume: 191.4 cm³; (16)Polarizability: 20.89×10^-24cm³; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.285 g/cm³; (19)Flash Point: 136.2 °C; (20)Enthalpy of Vaporization: 54.98 kJ/mol; (21)Boiling Point: 309 °C at 760 mmHg; (22)Vapour Pressure: 0.000655 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
(2)InChI: InChI=1S/C11H9F3O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
(3)InChIKey: NNEIYSHJFCLFES-UHFFFAOYSA-N

Product Name

4,4,4-TRIFLUORO-1-(4-METHOXYPHENYL)-1,3-BUTANEDIONE

Synthetic route

1,3-Butanedione,4,4,4-trifluoro-1-(4-methoxyphenyl)- Specification

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