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893-33-4

Basic Information
CAS No.: 893-33-4
Name: 1,3-Butanedione,4,4,4-trifluoro-1-(2-naphthalenyl)-
Article Data: 12
Cas Database
Molecular Structure:
Molecular Structure of 893-33-4 (1,3-Butanedione,4,4,4-trifluoro-1-(2-naphthalenyl)-)
Formula: C14H9F3O2
Molecular Weight: 266.219
Synonyms: 4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione;2-Naphthoyltrifluoroacetone;4,4,4-Trifluoro-1-(2-naphthalenyl)-1,3-butanedione;4,4,4-Trifluoro-1-(2'-naphthyl)-1,3-butanedione;4-(2-Naphthyl)-1,1,1-trifluoro-2,4-butanedione;NSC 42790;b-Naphthoyltrifluoroacetone;1,3-Butanedione,4,4,4-trifluoro-1-(2-naphthyl)- (6CI,8CI);1-(2-Naphthoyl)-3,3,3-trifluoroacetone;1-(2-Naphthyl)-4,4,4-trifluoro-1,3-butanedione;
EINECS: N/A
Density: 1.32g/cm3
Melting Point: 70-72 °C(lit.)
Boiling Point: 350.7 °C at 760 mmHg
Flash Point: 125.9 °C
Solubility: N/A
Appearance: beige crystals or crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-24/25
Transport Information: N/A
PSA: 34.14000
LogP: 3.54400
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    4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione 893-33-4

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  • 1-(2-Naphthoyl)-3,3,3-trifluoroacetone

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  • 4,4,4-TRIFLUORO-1-(2-NAPHTHYL)-1,3-BUTANEDIONE

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  • 4,4,4-TRIFLUORO-1-(2-NAPHTHYL)-1,3-BUTANEDIONE

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    893-33-4

    4,4,4-TRIFLUORO-1-(2-NAPHTHYL)-1,3-BUTANEDIONE

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Specification

The 1,3-Butanedione,4,4,4-trifluoro-1-(2-naphthalenyl)-, with CAS registry number 893-33-4, has the systematic name of 4,4,4-trifluoro-1-(naphthalen-2-yl)butane-1,3-dione. This chemical is a kind of beige crystals or crystalline powder. And the chemical formula of this chemical is C14H9F3O2.

Physical properties of 1,3-Butanedione,4,4,4-trifluoro-1-(2-naphthalenyl)-: (1)ACD/LogP: 5.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.3; (4)ACD/LogD (pH 7.4): 4.09; (5)ACD/BCF (pH 5.5): 5949.43; (6)ACD/BCF (pH 7.4): 369.58; (7)ACD/KOC (pH 5.5): 16407.53; (8)ACD/KOC (pH 7.4): 1019.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 63.87 cm3; (15)Molar Volume: 201.6 cm3; (16)Polarizability: 25.32×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 125.9 °C; (20)Enthalpy of Vaporization: 59.54 kJ/mol; (21)Boiling Point: 350.7 °C at 760 mmHg; (22)Vapour Pressure: 4.31E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-naphthalen-2-yl-ethanone and trifluoroacetic acid ethyl ester. This reaction will need reagent sodium methylate.

1,3-Butanedione,4,4,4-trifluoro-1-(2-naphthalenyl)- can be prepared by 1-naphthalen-2-yl-ethanone and trifluoroacetic acid ethyl ester.

When you are using this chemical, please be cautious about it as the following:
The 1,3-Butanedione,4,4,4-trifluoro-1-(2-naphthalenyl)- irritates to eyes, respiratory system and skin. When use it, do not breathe dust and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(=O)CC(=O)c2ccc1c(cccc1)c2
(2)InChI: InChI=1/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
(3)InChIKey: WVVLURYIQCXPIV-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
(5)Std. InChIKey: WVVLURYIQCXPIV-UHFFFAOYSA-N