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CAS No.: | 78573-45-2 |
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Name: | 3-(3'-TRIFLUOROMETHYL PHENYL) PROPANOL |
Article Data: | 29 |
Molecular Structure: | |
Formula: | C10H11F3O |
Molecular Weight: | 204.192 |
Synonyms: | 3-(3'-Trifluoromethylphenyl)propan-1-ol;3-(Trifluoromethyl)benzenepropanol;3-[3-(Trifluoromethyl)phenyl]propan-1-ol; |
EINECS: | 616-635-7 |
Density: | 1.203 g/cm3 |
Boiling Point: | 236.906 °C at 760 mmHg |
Flash Point: | 104.666 °C |
Appearance: | brown oil |
PSA: | 20.23000 |
LogP: | 2.63030 |
3-<3-(trifluoromethyl)phenyl>prop-2-en-1-ol
3-[3-(trifluoromethyl)phenyl]propan-1-ol
Conditions | Yield |
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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; |
methyl 3-(3-(trifluoromethyl)phenyl)propanoate
3-[3-(trifluoromethyl)phenyl]propan-1-ol
Conditions | Yield |
---|---|
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% |
3-(3-trifluoromethylphenyl)propanoic acid
3-[3-(trifluoromethyl)phenyl]propan-1-ol
Conditions | Yield |
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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% |
3-(3-(trifluoromethyl)phenyl)prop-2-yn-1-ol
3-[3-(trifluoromethyl)phenyl]propan-1-ol
Conditions | Yield |
---|---|
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; |
(R)-1-(meta-trifluoromethylphenyl) 3-tosyloxy 2-propanol
A
meta-trifluoromethylphenyl-propane
B
3-[3-(trifluoromethyl)phenyl]propan-1-ol
C
(S)-1-[(3′-trifluoromethyl)phenyl]-2-propanol
Conditions | Yield |
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With lithium aluminium tetrahydride In diethyl ether at 21℃; for 3h; | A 3% B 8% C 69% |
3-[3-(trifluoromethyl)phenyl]propan-1-ol
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: aq. HClO4 / tetrahydrofuran 2: Pb(OAc)4 / CH2Cl2 3: LiAlH4 / diethyl ether View Scheme |
ethyl 3-(3-trifluoromethylphenyl)-propionate
3-[3-(trifluoromethyl)phenyl]propanal
3-[3-(trifluoromethyl)phenyl]propan-1-ol
Conditions | Yield |
---|---|
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; |
ethyl 3-(3-trifluoromethylphenyl)-propionate
3-[3-(trifluoromethyl)phenyl]propan-1-ol
Conditions | Yield |
---|---|
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; |
ethyl 3-(3-trifluoromethylphenyl)-propionate
(E)-3-(3-(trifluoromethyl)phenyl)acrylaldehyde
A
3-[3-(trifluoromethyl)phenyl]propan-1-ol
B
(E)-3-(3-trifluoromethylphenyl)prop-2-en-1-ol
Conditions | Yield |
---|---|
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; |
3-Trifluoromethylbenzaldehyde
3-[3-(trifluoromethyl)phenyl]propan-1-ol
Conditions | Yield |
---|---|
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 |
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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