CAS No.168833-77-0,3-(TRIFLUOROMETHOXY)HYDROCINNAMIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	168833-77-0
Name:	3-(TRIFLUOROMETHOXY)HYDROCINNAMIC ACID
Article Data:	8

Formula:	C₁₀H₉F₃O₃
Molecular Weight:	234.175
Synonyms:	3-(3-Trifluoromethoxyphenyl)propionicacid;
Density:	1.347 g/cm³
Melting Point:	-32°C
Boiling Point:	276.9 °C at 760 mmHg
Flash Point:	121.2 °C
Hazard Symbols:	C,Xn
Risk Codes:	36/37/38
Safety:	26-36
PSA:	46.53000
LogP:	2.60240

Synthetic route

: 168833-80-5
3-trifluoromethoxycinnamic acid

: 168833-77-0
3-(3-(trifluoromethoxy)phenyl)propanoic acid

Conditions

Conditions	Yield
With hydrogen; 5%-palladium/activated carbon In ethyl acetate at 20℃; under 1500.15 Torr; for 18h;

: methyl 3-(3-trifluoromethoxyphenyl)propionate

: 168833-77-0
3-(3-(trifluoromethoxy)phenyl)propanoic acid

Conditions

Conditions	Yield
With hydrogenchloride; potassium hydroxide In ethanol; dichloromethane; water

: 175675-63-5
(E)-3-(trifluoromethoxy)cinnamic acid

: 168833-77-0
3-(3-(trifluoromethoxy)phenyl)propanoic acid

Conditions

Conditions	Yield
palladium-carbon In ethanol
palladium on activated carbon In ethyl acetate

: 52771-21-8
3-(trifluoromethoxy)benzaldehyde

: 168833-77-0
3-(3-(trifluoromethoxy)phenyl)propanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: dichloromethane / 2 h / 15 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 16 h / 15 °C 3: lithium hydroxide; water / ethanol / 2 h / 15 °C View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 0.17 h / 0 °C 1.2: 12 h / 20 °C 2.1: palladium 10% on activated carbon; hydrogen / ethanol / 12 h / 20 °C / 760.05 Torr 3.1: water; sodium hydroxide / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 0.17 h / 0 °C 1.2: 12 h / 20 °C 2.1: palladium 10% on activated carbon; hydrogen / ethanol / 12 h / 20 °C / 760.05 Torr 3.1: water; sodium hydroxide / methanol / 16 h / 20 °C View Scheme

: 179381-92-1
ethyl 3-(3-(trifluoromethoxy)phenyl)acrylate

: 168833-77-0
3-(3-(trifluoromethoxy)phenyl)propanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 16 h / 15 °C 2: lithium hydroxide; water / ethanol / 2 h / 15 °C View Scheme
Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / ethanol / 12 h / 20 °C / 760.05 Torr 2: water; sodium hydroxide / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / ethanol / 12 h / 20 °C / 760.05 Torr 2: water; sodium hydroxide / methanol / 16 h / 20 °C View Scheme

: 179381-93-2
ethyl 3-(3-(trifluoromethoxy)phenyl)propanoate

: 168833-77-0
3-(3-(trifluoromethoxy)phenyl)propanoic acid

Conditions

Conditions	Yield
With water; lithium hydroxide In ethanol at 15℃; for 2h;
With water; sodium hydroxide In methanol at 20℃; for 16h;
With water; sodium hydroxide In methanol at 20℃; for 16h;

: 168833-77-0
3-(3-(trifluoromethoxy)phenyl)propanoic acid

: 173252-76-1
5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-one

Conditions

Conditions	Yield
With chlorosulfonic acid at 0℃; for 1.5h;	9.6%
With trifluorormethanesulfonic acid at 5 - 20℃; for 18h;
With trifluorormethanesulfonic acid

: 168833-77-0
3-(3-(trifluoromethoxy)phenyl)propanoic acid

: 6-(trifluoromethoxy)-3,4-dihydroisoquinolin-1(2H)-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: chlorosulfonic acid / 1.5 h / 0 °C 2: methanesulfonic acid; sodium azide / dichloromethane / 16 h / 20 °C View Scheme

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Specification

The Benzenepropanoic acid,3-(trifluoromethoxy)-, with CAS registry number 168833-77-0, belongs to the following product category: Aromatic Cinnamic Acids, Esters and Derivatives. It has the systematic name of 3-[3-(trifluoromethoxy)phenyl]propanoic acid. And the chemical formula of this chemical is C₁₀H₉F₃O₃.

Physical properties of Benzenepropanoic acid,3-(trifluoromethoxy)-: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 8.05; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 81.32; (8)ACD/KOC (pH 7.4): 1.28; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 49.13 cm³; (15)Molar Volume: 173.7 cm³; (16)Polarizability: 19.47×10^-24cm³; (17)Surface Tension: 36 dyne/cm; (18)Density: 1.347 g/cm³; (19)Flash Point: 121.2 °C; (20)Enthalpy of Vaporization: 54.44 kJ/mol; (21)Boiling Point: 276.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00226 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1cc(ccc1)CCC(=O)O
(2)InChI: InChI=1/C10H9F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)
(3)InChIKey: WGEVFUNNEITJFQ-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H9F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)
(5)Std. InChIKey: WGEVFUNNEITJFQ-UHFFFAOYSA-N