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CAS No.: | 770-35-4 |
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Name: | 1-Phenoxy-2-propanol |
Article Data: | 68 |
Molecular Structure: | |
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Formula: | C9H12O2 |
Molecular Weight: | 152.193 |
Synonyms: | 2-Phenoxy-1-methylethanol;NSC 24015;Phenoxyisopropanol;Propylene phenoxetol;rac-1-Phenoxy-2-propanol;b-Phenoxyisopropanol;2-Propanol, 1-phenoxy-; |
EINECS: | 212-222-7 |
Density: | 1.054 g/cm3 |
Melting Point: | 11 °C |
Boiling Point: | 249.303 °C at 760 mmHg |
Flash Point: | 104.417 °C |
Solubility: | 15.1g/L at 20℃ |
Appearance: | colourless liquid |
Hazard Symbols: |
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Risk Codes: | 36 |
Safety: | 23-26 |
PSA: | 29.46000 |
LogP: | 1.44620 |
Conditions | Yield |
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With formic acid; C33H33ClIrNO; sodium formate In water at 80℃; for 14h; pH=4.5; Catalytic behavior; Reagent/catalyst; Inert atmosphere; chemoselective reaction; | 98% |
With formic acid; C18H24ClIrN3 In water at 80℃; for 12h; Schlenk technique; Inert atmosphere; chemoselective reaction; | 96% |
With [RhCl2(p-cymene)]2; dimethylamine borane In tetrahydrofuran at 70℃; for 24h; Inert atmosphere; Sealed ampoule; | 94% |
Conditions | Yield |
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With [carbonylchlorohydrido{bis[2-(diphenylphosphinomethyl)ethyl]amino}ethylamino] ruthenium(II); potassium tert-butylate; hydrogen In toluene at 75℃; under 37503.8 Torr; for 24h; regioselective reaction; | 98% |
With hydrogen; Pd/magnetite In ethyl acetate at 23℃; under 760.051 Torr; for 0.5h; | 97% |
With Bu3Sn(HMPA)I; tri-n-butyl-tin hydride In tetrahydrofuran at 60℃; for 2h; | 96% |
Conditions | Yield |
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With Al2O3/MgO composite at 120℃; for 5h; Inert atmosphere; | 97.5% |
With sodium hydroxide | |
With sodium hydroxide at 150℃; | |
With Methyltriphenylphosphonium bromide at 80 - 110℃; under 7500.75 Torr; for 8h; Temperature; Reagent/catalyst; Inert atmosphere; |
Conditions | Yield |
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With potassium tert-butylate In tert-butyl alcohol | 93% |
methyloxirane
phenol
A
1-phenoxy-2-propanol
B
2-phenoxy-1-propanol
Conditions | Yield |
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at 116.9℃; | A 92% B 8% |
With boron trifluoride diethyl etherate at 76.9℃; Yield given. Yields of byproduct given; | |
With BiCl6(3-)*2C4H10N2*ClH*3H(1+)*H2O In neat (no solvent) at 20℃; for 0.166667h; Overall yield = 91 %; |
Conditions | Yield |
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With hydrogen; triethylamine; palladium on activated charcoal In methanol under 760 Torr; for 24h; Ambient temperature; | 89% |
Conditions | Yield |
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With magnesium-aluminum hydrotalcite completely intercalated on silicate4 at 150℃; for 10h; Reagent/catalyst; Temperature; | A n/a B 85% |
Phenyl glycidyl ether
nitrobenzene
A
1-phenoxy-2-propanol
B
N-(2-hydroxy-3-phenoxypropyl)aniline
C
aniline
Conditions | Yield |
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With palladium on activated charcoal; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate In ethanol Reflux; | A 6% B 21% C 73% |
Conditions | Yield |
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at 160℃; |
Conditions | Yield |
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With sodium ethanolate |
1-Phenoxy-2-propanol is an organic compound with the formula C9H12O2, and its systematic name is the same with the product name. With the CAS registry number 770-35-4, it is also named as 2-Phenoxy-1-methylethanol. It belongs to the product category of Benzhydrols, Benzyl & Special Alcohols. Its EINECS number is 212-222-7. In addition, the molecular weight is 152.19. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It is used as intermediate of phenoxybenzamine.
Physical properties of 1-Phenoxy-2-propanol are: (1)ACD/LogP: 1.601; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.60; (4)ACD/LogD (pH 7.4): 1.60; (5)ACD/BCF (pH 5.5): 9.70; (6)ACD/BCF (pH 7.4): 9.70; (7)ACD/KOC (pH 5.5): 176.98; (8)ACD/KOC (pH 7.4): 176.98; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.46 Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 43.691 cm3; (15)Molar Volume: 144.332 cm3; (16)Polarizability: 17.32×10-24cm3; (17)Surface Tension: 37.69 dyne/cm; (18)Density: 1.054 g/cm3; (19)Flash Point: 104.417 °C; (20)Enthalpy of Vaporization: 51.409 kJ/mol; (21)Boiling Point: 249.303 °C at 760 mmHg; (22)Vapour Pressure: 0.012 mmHg at 25°C.
Preparation: this chemical can be prepared by phenoxymethyl-oxirane by heating. This reaction will need reagents NaI, n-Bu3SnH, AIBN and solvent 1,2-dimethoxy-ethane with the reaction time of 2 hours. The yield is about 91%.
Uses of 1-Phenoxy-2-propanol: it can be used to produce acetic acid 1-methyl-2-phenoxy-ethyl ester at the temperature of 70 °C. It will need reagents (m-H)(C4Ph4COHOCC4Ph4)>, Novozym 435 and solvent toluene with the reaction time of 46 hours. The yield is about 88%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccccc1)CC(O)C
(2)Std. InChI: InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
(3)Std. InChIKey: IBLKWZIFZMJLFL-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | > 2gm/kg (2000mg/kg) | National Technical Information Service. Vol. OTS0539745. | |
rat | LD50 | oral | 2830mg/kg (2830mg/kg) | National Technical Information Service. Vol. OTS0539745. |