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Cas Database |
| Name |
4,4,4-Trifluoro-3-oxobutyric acid |
EINECS | N/A |
| CAS No. | 400-36-2 | Density | 1.52g/cm3 |
| PSA | 54.37000 | LogP | 0.59250 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C4H3 F3 O3 | Boiling Point | 189.633 °C at 760 mmHg |
| Molecular Weight | 156.061 | Flash Point | 68.488 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Acetoaceticacid, 4,4,4-trifluoro- (8CI);Acetoacetic acid, g-trifluoro- (3CI);4,4,4-Trifluoro-3-oxobutyric acid; |
Article Data | 6 |
4,4,4-Trifluoro-3-oxobutyric acid Specification
The 4,4,4-Trifluoro-3-oxobutyric acid with cas registry number of 400-36-2, is also named Acetoaceticacid, 4,4,4-trifluoro- (8CI) ; Acetoacetic acid, g-trifluoro- (3CI) .
Physical properties of 4,4,4-Trifluoro-3-oxobutyric acid : (1)ACD/LogP: 0.66; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 54.37 Å2; (11)Index of Refraction: 1.359; (12)Molar Refractivity: 22.632 cm3; (13)Molar Volume: 102.699 cm3; (14)Polarizability: 8.972×10-24cm3; (15)Surface Tension: 30.714 dyne/cm; (16)Enthalpy of Vaporization: 46.943 kJ/mol; (17)Vapour Pressure: 0.25 mmHg at 25°C.
You can still convert the following datas into molecular structure:(1)SMILES:FC(F)(F)C(=O)CC(O)=O; (2)InChI:InChI=1/C4H3F3O3/c5-4(6,7)2(8)1-3(9)10/h1H2,(H,9,10); (3)InChIKey:LIQBKSIZAXKCPA-UHFFFAOYAG; (4)Std. InChI:InChI=1S/C4H3F3O3/c5-4(6,7)2(8)1-3(9)10/h1H2,(H,9,10); (5)Std. InChIKey:LIQBKSIZAXKCPA-UHFFFAOYSA-N .
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