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CAS No.: | 90-00-6 |
---|---|
Name: | 2-Ethylphenol |
Article Data: | 160 |
Molecular Structure: | |
Formula: | C8H10O |
Molecular Weight: | 122.167 |
Synonyms: | Phenol,o-ethyl- (8CI);1-Ethyl-2-hydroxybenzene;NSC 10112;Phlorol;o-Ethylphenol;o-Hydroxyethylbenzene;2-Ethylphenol; |
EINECS: | 201-958-4 |
Density: | 1.012 g/cm3 |
Melting Point: | -18 °C(lit.) |
Boiling Point: | 204.519 °C at 760 mmHg |
Flash Point: | 78.333 °C |
Solubility: | Insoluble in water. Soluble in ethanol, benzene and ether |
Appearance: | colourless liquid |
Hazard Symbols: | Xn,Xi,C |
Risk Codes: | 22-37/38-41-34-20/21/22 |
Safety: | 36/37/39-45-26 |
Transport Information: | UN 3145 8/PG 2 |
PSA: | 20.23000 |
LogP: | 1.95460 |
Conditions | Yield |
---|---|
With palladium 10% on activated carbon; water; hydrazine hydrate In ethanol at 100℃; for 24h; Reagent/catalyst; | 99% |
With [(C6H6)(PCy3)(CO)RuH]+*BF4−; hydrogen; phenol In 1,4-dioxane; isopropyl alcohol at 130℃; under 1520.1 Torr; for 8h; Temperature; Solvent; Inert atmosphere; Glovebox; Schlenk technique; chemoselective reaction; | 94% |
With hydrogenchloride; amalgamated zinc |
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride; iron(III)-acetylacetonate; sodium t-butanolate In toluene at 140℃; for 24h; Temperature; Inert atmosphere; | 73% |
With tert-Amyl alcohol; ethylenediamine In tetrahydrofuran at 0 - 5℃; for 24h; Birch reduction; Inert atmosphere; | 58% |
With potassium carbonate at 200℃; |
Conditions | Yield |
---|---|
With hydrogen In Hexadecane at 250℃; under 22502.3 Torr; for 1h; Reagent/catalyst; Inert atmosphere; | A 15.5% B 24.6% |
With hydrogen In Hexadecane at 250℃; under 22801.5 Torr; for 1h; Reagent/catalyst; Autoclave; Overall yield = 67.3 %Chromat.; | A 34.2 %Chromat. B 33.1 %Chromat. |
With hydrogen In Hexadecane at 250℃; under 22801.5 Torr; for 1h; Reagent/catalyst; Autoclave; Overall yield = 60.0 %Chromat.; | A 29.9 %Chromat. B 30.1 %Chromat. |
Conditions | Yield |
---|---|
With zinc(II) chloride In 1,4-dioxane at 100℃; for 12h; Schlenk technique; | 87% |
Conditions | Yield |
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With water; palladium on activated charcoal at 250℃; under 30002.4 - 37503 Torr; for 14h; | 77% |
Conditions | Yield |
---|---|
With 15-crown-5; sodium; isopropyl alcohol In tetrahydrofuran at 0℃; for 0.0833333h; Birch Reduction; chemoselective reaction; | A 42% B 39% |
With ethanol; sodium | |
With ethanol; sodium | |
With 15-crown-5; sodium In tetrahydrofuran; isopropyl alcohol; mineral oil at 0℃; for 0.0833333h; Inert atmosphere; Overall yield = 75 %; Overall yield = 45 mg; |
Conditions | Yield |
---|---|
With water; palladium on activated charcoal at 250℃; under 30002.4 - 37503 Torr; for 14h; | 70% |
Conditions | Yield |
---|---|
With O40PW12(3-)*2.5Cs(1+)*0.5H(1+) In tetralin at 20 - 250℃; under 22502.3 Torr; for 1h; Reagent/catalyst; Inert atmosphere; Autoclave; High pressure; Overall yield = 43.4 %; |
1-benzofurane
A
o-Hydroxyethylbenzene
B
2,3-Dihydrobenzofuran
C
methane
D
carbon dioxide
E
carbon monoxide
F
hydrogen
G
phenol
Conditions | Yield |
---|---|
With 1.0%Pt/Al2O3 In methanol at 220℃; under 760.051 Torr; for 24h; Reagent/catalyst; Temperature; Inert atmosphere; |
O-Ethoxycarbonyl-o-acetylphenol
o-Hydroxyethylbenzene
Conditions | Yield |
---|---|
With sodium tetrahydroborate; cerium(III) chloride heptahydrate In ethanol at -5 - 20℃; for 0.666667h; |
Reported in EPA TSCA Inventory.
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD
The Phlorol, with the CAS registry number 90-00-6, is also known as 1-Ethyl-2-hydroxybenzene. It belongs to the product categories of Aromatic Phenols; Phenol & Thiophenol & Mercaptan; Phenoles and thiophenoles; Organic Building Blocks; Oxygen Compounds; Phenols; Alpha sort. Its EINECS number is 201-958-4. This chemical's molecular formula is C8H10O and molecular weight is 122.16. What's more, its systematic name is 2-Ethylphenol. Its classification code is Tumor data. This chemical should be sealed and stored in a cool and dry place. It is used in organic synthesis. It is also used as organic synthesis intermediates and chemical reagent.
Physical properties of Phlorol are: (1)ACD/LogP: 2.473; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.64; (6)ACD/BCF (pH 7.4): 44.59; (7)ACD/KOC (pH 5.5): 527.86; (8)ACD/KOC (pH 7.4): 527.16; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 37.684 cm3; (15)Molar Volume: 120.681 cm3; (16)Polarizability: 14.939×10-24cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.012 g/cm3; (19)Flash Point: 78.333 °C; (20)Enthalpy of Vaporization: 45.875 kJ/mol; (21)Boiling Point: 204.519 °C at 760 mmHg; (22)Vapour Pressure: 0.2 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to respiratory system and skin. What's more, it has a risk of serious damage to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: CCc1ccccc1O
(2)Std. InChI: InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
(3)Std. InChIKey: IXQGCWUGDFDQMF-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 172mg/kg (172mg/kg) | Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975. | |
mouse | LD50 | oral | 600mg/kg (600mg/kg) | Pharmazie. Vol. 30, Pg. 147, 1975. |