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3-(3'-Trifluoromethylphenyl)propanol

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Name

3-(3'-Trifluoromethylphenyl)propanol

EINECS 616-635-7
CAS No. 78573-45-2 Density 1.203 g/cm3
PSA 20.23000 LogP 2.63030
Solubility N/A Melting Point N/A
Formula C10H11F3O Boiling Point 236.906 °C at 760 mmHg
Molecular Weight 204.192 Flash Point 104.666 °C
Transport Information N/A Appearance brown oil
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 78573-45-2 (3-(3'-TRIFLUOROMETHYL PHENYL) PROPANOL) Hazard Symbols N/A
Synonyms

3-(3'-Trifluoromethylphenyl)propan-1-ol;3-(Trifluoromethyl)benzenepropanol;3-[3-(Trifluoromethyl)phenyl]propan-1-ol;

Article Data 29

3-(3'-Trifluoromethylphenyl)propanol Synthetic route

64189-17-9

3-<3-(trifluoromethyl)phenyl>prop-2-en-1-ol

78573-45-2

3-[3-(trifluoromethyl)phenyl]propan-1-ol

Conditions
ConditionsYield
With hydrogen In ethanol at 60℃; under 15001.5 Torr; for 6h; Pressure; Temperature; Solvent; Autoclave;99.4%
With hydrogen; palladium on activated charcoal In ethanol at 20℃; under 750.06 Torr; for 26h;57%
With 5%-palladium/activated carbon In 2-methyltetrahydrofuran at 30 - 40℃; under 1500.15 - 2250.23 Torr; Temperature;
294856-02-3

methyl 3-(3-(trifluoromethyl)phenyl)propanoate

78573-45-2

3-[3-(trifluoromethyl)phenyl]propan-1-ol

Conditions
ConditionsYield
With hydrogen In methanol at 160℃; under 150015 Torr; Product distribution / selectivity;98%
With lithium aluminium tetrahydride In diethyl ether at 0℃;97%
With dimethylsulfide borane complex In 2-methyltetrahydrofuran at 90℃; under 7500.75 Torr; for 0.333333h; Inert atmosphere; Flow reactor;97%
Stage #1: methyl 3-(3-(trifluoromethyl)phenyl)propanoate With sodium tetrahydroborate In tetrahydrofuran Inert atmosphere; Reflux;
Stage #2: With methanol In tetrahydrofuran at 60 - 65℃; for 9h; Inert atmosphere;
95%
585-50-2

3-(3-trifluoromethylphenyl)propanoic acid

78573-45-2

3-[3-(trifluoromethyl)phenyl]propan-1-ol

Conditions
ConditionsYield
Stage #1: 3-(3-trifluoromethylphenyl)propanoic acid With borane-THF In tetrahydrofuran at 0 - 20℃; for 25h;
Stage #2: With water In tetrahydrofuran; methanol
94%
With borane In tetrahydrofuran at 0 - 20℃; for 25h; Inert atmosphere;94%
Stage #1: 3-(3-trifluoromethylphenyl)propanoic acid With 4-methyl-morpholine; chloroformic acid ethyl ester In 2-methyltetrahydrofuran at -10 - -5℃; for 0.00166667h;
Stage #2: With sodium tetrahydroborate In 2-methyltetrahydrofuran; water at 0 - 5℃; for 0.5h; Solvent; Reagent/catalyst;
92.2%
65126-85-4

3-(3-(trifluoromethyl)phenyl)prop-2-yn-1-ol

78573-45-2

3-[3-(trifluoromethyl)phenyl]propan-1-ol

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; for 6h;82%
With hydrogen; palladium 10% on activated carbon In isopropyl alcohol at 42 - 45℃; under 3750.38 Torr; for 5h;72.1%
With hydrogen; 5% Pd(II)/C(eggshell) In methanol at 20℃; under 760.051 Torr; for 72h;
With hydrogen; 5% Pd(II)/C(eggshell) In methanol; water at 20℃; under 760.051 Torr; for 72h;
154775-01-6

(R)-1-(meta-trifluoromethylphenyl) 3-tosyloxy 2-propanol

A

41320-75-6

meta-trifluoromethylphenyl-propane

B

78573-45-2

3-[3-(trifluoromethyl)phenyl]propan-1-ol

C

135561-75-0

(S)-1-[(3′-trifluoromethyl)phenyl]-2-propanol

Conditions
ConditionsYield
With lithium aluminium tetrahydride In diethyl ether at 21℃; for 3h;A 3%
B 8%
C 69%

2-[2-(3-Trifluoromethyl-phenyl)-ethyl]-oxirane

78573-45-2

3-[3-(trifluoromethyl)phenyl]propan-1-ol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: aq. HClO4 / tetrahydrofuran
2: Pb(OAc)4 / CH2Cl2
3: LiAlH4 / diethyl ether
View Scheme
70311-33-0

ethyl 3-(3-trifluoromethylphenyl)-propionate

21172-41-8

3-[3-(trifluoromethyl)phenyl]propanal

78573-45-2

3-[3-(trifluoromethyl)phenyl]propan-1-ol

Conditions
ConditionsYield
Stage #1: ethyl 3-(3-trifluoromethylphenyl)-propionate; 3-[3-(trifluoromethyl)phenyl]propanal With sodium tetrahydroborate In ethanol at 20℃; for 24h;
Stage #2: With ethanol; water In ethyl acetate Product distribution / selectivity;
70311-33-0

ethyl 3-(3-trifluoromethylphenyl)-propionate

78573-45-2

3-[3-(trifluoromethyl)phenyl]propan-1-ol

Conditions
ConditionsYield
Stage #1: ethyl 3-(3-trifluoromethylphenyl)-propionate With sodium tetrahydroborate In ethanol at 20℃; for 24h;
Stage #2: With ethanol; water In ethyl acetate Product distribution / selectivity;
70311-33-0

ethyl 3-(3-trifluoromethylphenyl)-propionate

262268-58-6

(E)-3-(3-(trifluoromethyl)phenyl)acrylaldehyde

A

78573-45-2

3-[3-(trifluoromethyl)phenyl]propan-1-ol

B

113048-69-4

(E)-3-(3-trifluoromethylphenyl)prop-2-en-1-ol

Conditions
ConditionsYield
Stage #1: ethyl 3-(3-trifluoromethylphenyl)-propionate; (E)-3-(3-(trifluoromethyl)phenyl)acrylaldehyde With sodium tetrahydroborate In ethanol at 20℃; for 24h;
Stage #2: With ethanol; water In ethyl acetate Product distribution / selectivity;
Stage #1: ethyl 3-(3-trifluoromethylphenyl)-propionate; (E)-3-(3-(trifluoromethyl)phenyl)acrylaldehyde With lithium aluminium tetrahydride In tetrahydrofuran at -5℃; for 0.666667h;
Stage #2: With sodium hydroxide; water In tetrahydrofuran; acetone Product distribution / selectivity;
Stage #1: ethyl 3-(3-trifluoromethylphenyl)-propionate; (E)-3-(3-(trifluoromethyl)phenyl)acrylaldehyde With lithium aluminium tetrahydride In tetrahydrofuran at -5℃; for 0.666667h;
Stage #2: With sulfuric acid; water In tetrahydrofuran; acetone Product distribution / selectivity;
454-89-7

3-Trifluoromethylbenzaldehyde

78573-45-2

3-[3-(trifluoromethyl)phenyl]propan-1-ol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: piperidine / pyridine / 50 - 75 °C / Inert atmosphere
1.2: 0 °C / Cooling with ice
2.1: hydrogen / palladium 10% on activated carbon / methanol / 2.5 h / 750.08 Torr
3.1: borane / tetrahydrofuran / 25 h / 0 - 20 °C / Inert atmosphere
View Scheme
Multi-step reaction with 4 steps
1.1: pyridine; piperidine / 4.25 h / 20 - 120 °C / Inert atmosphere
1.2: pH 2
2.1: sodium hydroxide / water / 20 °C
2.2: 7 h / 25 - 30 °C / 750.08 Torr
2.3: pH 2
3.1: thionyl chloride / 4 h / Inert atmosphere; Reflux
4.1: sodium tetrahydroborate / tetrahydrofuran / Inert atmosphere; Reflux
4.2: 9 h / 60 - 65 °C / Inert atmosphere
View Scheme

3-(3'-Trifluoromethylphenyl)propanol Specification

The Benzenepropanol,3-(trifluoromethyl)-, with the CAS registry number 78573-45-2, is also known as 3-(Trifluoromethyl)benzenepropanol. It belongs to the product categories of Aromatics Compounds; Aromatics; Intermediates. This chemical's molecular formula is C10H11F3O and molecular weight is 204.19. What's more, its systematic name is 3-[3-(trifluoromethyl)phenyl]propan-1-ol. 

Physical properties of Benzenepropanol,3-(trifluoromethyl)- are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 43; (6)ACD/BCF (pH 7.4): 43; (7)ACD/KOC (pH 5.5): 513; (8)ACD/KOC (pH 7.4): 513; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 46.95 cm3; (15)Molar Volume: 169.774 cm3; (16)Polarizability: 18.612×10-24cm3; (17)Surface Tension: 30.079 dyne/cm; (18)Density: 1.203 g/cm3; (19)Flash Point: 104.666 °C; (20)Enthalpy of Vaporization: 50.062 kJ/mol; (21)Boiling Point: 236.906 °C at 760 mmHg; (22)Vapour Pressure: 0.025 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2
(2)InChIKey: QWXKQVIMGVVIBX-UHFFFAOYSA-N
(3)Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCCO

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