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Cas Database |
| Name |
4-Ethylphenol |
EINECS | 204-598-6 |
| CAS No. | 123-07-9 | Density | 1.012 g/cm3 |
| PSA | 20.23000 | LogP | 1.95460 |
| Solubility | 4.9 g/L (25 ºC) | Melting Point |
41-46 ºC |
| Formula | C8H10O | Boiling Point | 219 ºC at 760 mmHg |
| Molecular Weight | 122.167 | Flash Point | 100.6 ºC |
| Transport Information | UN 2430 8/PG 3 | Appearance | off-white solid |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi, C
|
| Synonyms |
Phenol,p-ethyl- (8CI);(4-Hydroxyphenyl)ethane;(p-Hydroxyphenyl)ethane;1-Ethyl-4-hydroxybenzene;NSC 62012;p-Ethylphenol;p-Hydroxyethylbenzene; |
Article Data | 195 |
4-Ethylphenol Synthetic route
- 100-41-4
ethylbenzene
A
- 123-07-9
4-Ethylphenol
B
- 98-85-1, 13323-81-4
1-Phenylethanol
C
- 60-12-8
2-phenylethanol
| Conditions | Yield |
|---|---|
| With rabbit liver microsomal cytochrome P-450 In water at 25℃; for 12h; | A 0.13% B 99.8% C 0.08% |
| Conditions | Yield |
|---|---|
| With W-7 Raney-Nickel In ethanol for 5h; Heating; | 99% |
| With sodium hypophosphite monohydrate; 5%-palladium/activated carbon; hypophosphorous acid In water at 20℃; Temperature; Sonication; | 95% |
| With potassium fluoride; palladium diacetate; chlorobenzene In tetrahydrofuran; water at 20℃; for 1h; Inert atmosphere; chemoselective reaction; | 86% |
- 123-07-9
4-Ethylphenol
| Conditions | Yield |
|---|---|
| With hydrogenchloride In diethyl ether at 20℃; for 0.0166667h; | 99% |
| Conditions | Yield |
|---|---|
| With hydrazine hydrate In acetonitrile at 30℃; for 24h; | 99% |
| With hydrogen In methanol at 20℃; for 24h; chemoselective reaction; | 93% |
| Multi-step reaction with 2 steps 1: 1 percent / Nocardia resting cells / aq. phosphate buffer / 48 h / 28 °C / pH 7.0 / Enzymatic reaction 2: Nocardia resting cells / aq. phosphate buffer / 24 h / 28 °C / pH 7.0 / Enzymatic reaction View Scheme |
- 63139-21-9
4-ethylphenylboronic acid
- 123-07-9
4-Ethylphenol
| Conditions | Yield |
|---|---|
| With water; dihydrogen peroxide In ethanol at 20℃; for 0.0166667h; Green chemistry; | 98% |
| With urea hydrogen peroxide adduct In methanol at 27 - 29℃; for 0.0333333h; Temperature; Solvent; Green chemistry; chemoselective reaction; | 97% |
| With dihydrogen peroxide In water at 20℃; for 0.0833333h; | 96% |
- 17993-90-7
4-EtC6H4OTMS
- 123-07-9
4-Ethylphenol
| Conditions | Yield |
|---|---|
| With methanol; 1,3-disulfonic acid imidazolium hydrogen sulfate at 20℃; for 0.0833333h; Green chemistry; | 98% |
| With poly (ethylene glycol)-sulfonated sodium montmorillonite nanocomposite In methanol at 20℃; for 0.166667h; | 93% |
| With Nanoporous Na+-Montmorillonite Perchloric Acid In ethanol at 20℃; for 0.0833333h; | 90% |
- 127870-20-6
1-ethyl-4-((4-methoxybenzyl)oxy)benzene
- 123-07-9
4-Ethylphenol
| Conditions | Yield |
|---|---|
| With trichlorophosphate In 1,2-dichloro-ethane at 20℃; for 0.333333h; | 95% |
- 123-07-9
4-Ethylphenol
| Conditions | Yield |
|---|---|
| With bismuth(III) chloride In water; acetonitrile at 50℃; for 0.75h; | 95% |
- 1075719-87-7
2-(4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- 123-07-9
4-Ethylphenol
| Conditions | Yield |
|---|---|
| With [Cu6I2(μ4-I)2(μ4-5-phpymt)2]; triethylamine In water; acetonitrile for 48h; Catalytic behavior; Solvent; Time; UV-irradiation; | 94% |
- 501-98-4, 4501-31-9, 7400-08-0
(Z)-p-coumaric acid
- 123-07-9
4-Ethylphenol
| Conditions | Yield |
|---|---|
| With isopropyl alcohol; palladium on activated charcoal Heating; | 93% |
| With isopropyl alcohol; palladium on activated charcoal Product distribution; Heating; | 93% |
4-Ethylphenol Consensus Reports
4-Ethylphenol Standards and Recommendations
4-Ethylphenol Specification
The 4-Ethylphenol, with its CAS registry number 123-07-9, has the systematic name of Phenol, 4-ethyl-. For being a kind of off-white solid, it is stable chemically while incompatible with acid chlorides, acid anhydrides, oxidizing agents. Besides, it is slightly soluble in water, and easily soluble in alcohol, diethyl ether, benzene and carbon disulfide.
The characteristics of this chemical are as follows: (1)ACD/LogP: 2.47; (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): 44.58; (7)ACD/KOC (pH 5.5): 527.86; (8)ACD/KOC (pH 7.4): 527.13; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 37.68 cm3; (15)Molar Volume: 120.6 cm3; (16)Polarizability: 14.93×10-24 cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.012 g/cm3; (19)Flash Point: 100.6 °C; (20)Enthalpy of Vaporization: 47.39 kJ/mol; (21)Boiling Point: 219 °C at 760 mmHg; (22)Vapour Pressure: 0.0828 mmHg at 25°C; (23)Exact Mass: 122.073165; (24)MonoIsotopic Mass: 122.073165; (25)Topological Polar Surface Area: 20.2; (26)Heavy Atom Count: 9; (27)Complexity: 72.6.
Production method of this chemical: 1-(4-hydroxy-phenyl)-ethanone could react to produce 4-ethyl-phenol. This reaction could happen in the presence of the N2H4+H2O and KOH.
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Use of this chemical: 4-Ethylphenol could react with sulfuric acid dimethyl ester to produce 4-ethyl-anisole. This reaction could happen in the presence of the reagent of aq. KOH and the solvent of H2O.
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When you are dealing with this chemical, you should be very cautious. For one thing, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. For another thing, it is corrosive which may destroy living tissue on contact. Therefore, you should wear suitable protective clothing, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCC1=CC=C(C=C1)O
(2)InChI: InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
(3)InChIKey: HXDOZKJGKXYMEW-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 138mg/kg (138mg/kg) | Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975. |
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