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3-(Trifluoromethoxy)cinnamic acid

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Name

3-(Trifluoromethoxy)cinnamic acid

EINECS -0
CAS No. 168833-80-5 Density 1.403 g/cm3
PSA 46.53000 LogP 2.68300
Solubility N/A Melting Point 92-96 °C(lit.)
Formula C10H7F3O3 Boiling Point 285.54 °C at 760 mmHg
Molecular Weight 232.159 Flash Point 126.49 °C
Transport Information UN 2811 6.1/PG 3 Appearance off-white crystalline powder
Safety 26-45-26/37/39 Risk Codes 25-36/37/38
Molecular Structure Molecular Structure of 168833-80-5 (3-(TRIFLUOROMETHOXY)CINNAMIC ACID) Hazard Symbols ToxicT, IrritantXi
Synonyms

3-(3-Trifluoromethoxyphenyl)acrylicacid;

Article Data 2

3-(Trifluoromethoxy)cinnamic acid Specification

The 2-Propenoic acid,3-[3-(trifluoromethoxy)phenyl]-, with CAS registry number 168833-80-5, belongs to the following product categories: (1)Aromatic Cinnamic Acids, Esters and Derivatives; (2)Cinnamic acid; (3)C10; (4)Carbonyl Compounds; (5)Carboxylic Acids. It has the systematic name of (2E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid. This chemical is a kind of off-white crystalline powder. And the chemical formula of this chemical is C10H7F3O3.

Physical properties of 2-Propenoic acid,3-[3-(trifluoromethoxy)phenyl]-: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/BCF (pH 5.5): 3.63; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 26.76; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 50.84 cm3; (14)Molar Volume: 165.4 cm3; (15)Polarizability: 20.15×10-24cm3; (16)Surface Tension: 38.5 dyne/cm; (17)Density: 1.403 g/cm3; (18)Flash Point: 126.5 °C; (19)Enthalpy of Vaporization: 55.41 kJ/mol; (20)Boiling Point: 285.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0013 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2-Propenoic acid,3-[3-(trifluoromethoxy)phenyl]- irritates to eyes, respiratory system and skin. And this chemical is toxic if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1cc(ccc1)\C=C\C(=O)O
(2)InChI: InChI=1/C10H7F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
(3)InChIKey: CLKZZEYGXRWYNI-SNAWJCMRBH
(4)Std. InChI: InChI=1S/C10H7F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
(5)Std. InChIKey: CLKZZEYGXRWYNI-SNAWJCMRSA-N

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