-
Name
3,3,3-TRIFLUORO-2-(TRIFLUOROMETHYL)PROPIONIC ACID
- EINECS
- CAS No. 564-10-3
- Article Data18
- CAS DataBase
- Density 1.602 g/cm3
- Solubility
- Melting Point 50-53 °C(lit.)
- Formula C4H2F6O2
- Boiling Point 113.6 °C at 760 mmHg
- Molecular Weight 196.049
- Flash Point 22.5 °C
- Transport Information
- Appearance White crystalline powder
- Safety 26-36
- Risk Codes 36/37/38
-
Molecular Structure
-
Hazard Symbols
C；
Xi
- Synonyms Propionicacid, 3,3,3-trifluoro-2-(trifluoromethyl)- (6CI,7CI,8CI);2-Trifluoromethyl-3,3,3-trifluoropropionic acid;3,3,3-Trifluoro-2-(trifluoromethyl)propanoic acid;3,3,3-Trifluoro-2-(trifluoromethyl)propionic acid;Hexafluoroisobutyric acid;Monohydrohexafluoroisobutyric acid;a-Hydroperfluoroisobutyric acid;3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;propanoic acid, 3,3,3-trifluoro-2-(trifluoromethyl)-;2-(Trifluoromethyl)-3,3,3-trifluoropropionic acid;propionic acid, 2-(trifluoromethyl)-3,3,3-trifluoro-;
- PSA 37.30000
- LogP 1.81180
Propanoic acid,3,3,3-trifluoro-2-(trifluoromethyl)- Specification
The Propanoic acid,3,3,3-trifluoro-2-(trifluoromethyl)-, with the CAS registry number 564-10-3, has the systematic name of 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid. It is a kind of white crystalline powder, and belongs to the following product categories: C1 to C5; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C4H2F6O2.
The characteristics of Propanoic acid,3,3,3-trifluoro-2-(trifluoromethyl)- are as followings: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.65; (4)ACD/LogD (pH 7.4): -0.86; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.301; (14)Molar Refractivity: 23.01 cm3; (15)Molar Volume: 122.3 cm3; (16)Polarizability: 9.12×10-24cm3; (17)Surface Tension: 19.6 dyne/cm; (18)Density: 1.602 g/cm3; (19)Flash Point: 22.5 °C; (20)Enthalpy of Vaporization: 38.85 kJ/mol; (21)Boiling Point: 113.6 °C at 760 mmHg; (22)Vapour Pressure: 13.6 mmHg at 25°C.
Preparation of Propanoic acid,3,3,3-trifluoro-2-(trifluoromethyl)-: This chemical can be prepared by a-cyanohexafluoroisobutenyl a-hydrohexafluoroisobutyrate. The reaction will need H2O. The reaction time is 2 days, and the yield is about 79%.
You should be cautious while dealing with this chemical. It is a kind of corrosive chemical which irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)C(C(=O)O)C(F)(F)F
(2)InChI: InChI=1/C4H2F6O2/c5-3(6,7)1(2(11)12)4(8,9)10/h1H,(H,11,12)
(3)InChIKey: RAEAYTICAPHWJW-UHFFFAOYAQ
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