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| CAS No.: | 2062-26-2 |
|---|---|
| Name: | 2-(Trifluoromethyl)cinnamic acid |
| Article Data: | 66 |
| Molecular Structure: | |
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| Formula: | C10H7F3O2 |
| Molecular Weight: | 216.16 |
| Synonyms: | p-(Trifluoromethyl)cinnamic acid;(2E)-3-[2-(Trifluoromethyl)phenyl]-2-propenoic acid;(2E)-3-[2-(Trifluoromethyl)phenyl]acrylic acid; |
| EINECS: | 218-169-6 |
| Density: | 1.363 g/cm3 |
| Melting Point: | 231-233 °C(lit.) |
| Boiling Point: | 276.9 °C at 760 mmHg |
| Flash Point: | 121.3 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 37.30000 |
| LogP: | 2.80320 |
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Specification
The CAS register number of p-(Trifluoromethyl)cinnamic acid is 2062-26-2. It also can be called as 2-Propenoic acid,3-[4-(trifluoromethyl)phenyl]- and the systematic name about this chemical is (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid. The molecular formula about this chemical is C10H7F3O2 and the molecular weight is 216.16. It belongs to the following product categories which include Aromatic Cinnamic Acids, Esters and Derivatives; Cinnamic acid; Acids & Esters; Fluorine Compounds and so on.
Physical properties about p-(Trifluoromethyl)cinnamic acid are: (1)ACD/LogP: 3.38; (2)ACD/LogD (pH 5.5): 1.46; (3)ACD/LogD (pH 7.4): -0.1; (4)ACD/BCF (pH 5.5): 2.64; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.87; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 48.68 cm3; (14)Molar Volume: 158.5 cm3; (15)Polarizability: 19.3x10-24cm3; (16)Surface Tension: 36.3 dyne/cm; (17)Flash Point: 121.3 °C; (18)Enthalpy of Vaporization: 54.44 kJ/mol; (19)Boiling Point: 276.9 °C at 760 mmHg; (20)Vapour Pressure: 0.00225 mmHg at 25°C.
Preparation: this chemical can be prepared by carbon dioxide and (4-trifluoromethylphenyl)ethyne. This reaction will need reagent Ni(cod)2, DBU and solvent tetrahydrofuran. The reaction time is 2 hour(s) with reaction temperature of 0 °C. The reaction pressure is 760. The yield is about 91%.
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Uses of 2-(Trifluoromethyl)cinnamic acid: it can be used to produce 2,3-dibromo-3-(4-trifluoromethyl-phenyl)-propionic acid at temperature of 5 - 20 °C. This reaction will need reagent Br2 and solvent CCl4. The yield is about 90%.
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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, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccccc1\C=C\C(=O)O
(2)InChI: InChI=1/C10H7F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)/b6-5+
(3)InChIKey: AMVYAIXPAGBXOM-AATRIKPKBM
(4)Std. InChI: InChI=1S/C10H7F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)/b6-5+
(5)Std. InChIKey: AMVYAIXPAGBXOM-AATRIKPKSA-N