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| CAS No.: | 326-06-7 |
|---|---|
| Name: | BENZOYL-1,1,1-TRIFLUOROACETONE |
| Article Data: | 35 |
| Molecular Structure: | |
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| Formula: | C10H7F3O2 |
| Molecular Weight: | 216.16 |
| Synonyms: | 1,1,1-Trifluoro-4-phenyl-2,4-butanedione;1-Benzoyl-3,3,3-trifluoro-2-propanone;1-Benzoyl-3,3,3-trifluoroacetone;1-Phenyl-3-(trifluoromethyl)propane-1,3-dione;1-Phenyl-4,4,4-trifluoro-1,3-butanedione;3-Benzoyl-1,1,1-trifluoroacetone;4,4,4-Trifluoro-1-phenyl-1,3-butanedione;4,4,4'-Trifluoro-1-phenyl-1,3-butanedione;4-Phenyl-1,1,1-trifluorobutane-2,4-dione;Benzoyl(trifluoroacetyl)methane;Benzoyl-1,1,1-trifluoroacetone;NSC 405720;NSC 42628;w-(Trifluoroacetyl)acetophenone; |
| EINECS: | 206-307-8 |
| Density: | 1.29 g/cm3 |
| Melting Point: | 38-40 °C(lit.) |
| Boiling Point: | 224 °C at 760 mmHg |
| Flash Point: | 98.9 °C |
| Solubility: | Sparingly Soluble in water (0.24 g/L) (25°C). |
| Appearance: | white to yellow crystalline low melting solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 34.14000 |
| LogP: | 2.39080 |
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Specification
The CAS register number of 1,3-Butanedione,4,4,4-trifluoro-1-phenyl- is 326-06-7. It also can be called as 1-Benzoyl-3,3,3-trifluoro-2-propanone and the IUPAC name about this chemical is 4,4,4-trifluoro-1-phenylbutane-1,3-dione. The molecular formula about this chemical is C10H7F3O2 and the molecular weight is 216.16. It belongs to the Miscellaneous. This chemical can trap reactive metabolites of carcinogens.
Physical properties about 1,3-Butanedione,4,4,4-trifluoro-1-phenyl- are: (1)ACD/LogP: 4.17; (2)ACD/LogD (pH 5.5): 3.93; (3)ACD/LogD (pH 7.4): 2.48; (4)ACD/BCF (pH 5.5): 505.58; (5)ACD/BCF (pH 7.4): 17.59; (6)ACD/KOC (pH 5.5): 2571.49; (7)ACD/KOC (pH 7.4): 89.46; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 34.14Å2; (11)Index of Refraction: 1.461; (12)Molar Refractivity: 46.03 cm3; (13)Molar Volume: 167.4 cm3; (14)Polarizability: 18.24x10-24cm3; (15)Surface Tension: 32.7 dyne/cm; (16)Flash Point: 98.9 °C; (17)Enthalpy of Vaporization: 46.05 kJ/mol; (18)Boiling Point: 224 °C at 760 mmHg; (19)Vapour Pressure: 0.0934 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-phenyl-ethanone and trifluoroacetic acid ethyl ester. This reaction will need reagent sodium methylate and diethyl ether.
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Uses of 1,3-Butanedione,4,4,4-trifluoro-1-phenyl-: it can be used to produce 7-phenyl-5-trifluoromethyl-tetrazolo[1,5-a]pyrimidine with 1(2)H-tetrazol-5-ylamine at heating. This reaction will need reagent glacial acetic acid with reaction time of 4.5 hours. The yield is about 76%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, please avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)CC(=O)C(F)(F)F
(2)InChI: InChI=1/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
(3)InChIKey: VVXLFFIFNVKFBD-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
(5)Std. InChIKey: VVXLFFIFNVKFBD-UHFFFAOYSA-N