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| CAS No.: | 88-18-6 |
|---|---|
| Name: | 2-tert-Butylphenol |
| Article Data: | 147 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H14 O |
| Molecular Weight: | 150.221 |
| Synonyms: | Phenol,o-tert-butyl- (8CI);2-(1,1-Dimethylethyl)phenol;2-tert-Butyl-1-hydroxybenzene;o-t-Butylphenol;o-tert-Butylphenol; |
| EINECS: | 201-807-2 |
| Density: | 0.971 g/cm3 |
| Melting Point: | -7 °C(lit.) |
| Boiling Point: | 221 °C at 760 mmHg |
| Flash Point: | 98.9 °C |
| Solubility: | water: 0.23 g/100 mL (20 °C) |
| Appearance: | clear liquid |
| Hazard Symbols: |
 T, N
|
| Risk Codes: | 21/22-23-34-51/53-22 |
| Safety: | 26-36/37/39-45-61 |
| Transport Information: | UN 2922 8/PG 2 |
| PSA: | 20.23000 |
| LogP: | 2.68970 |
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3-tert-butyl-bicyclo[3.1.0]hex-3-en-2-one
- 88-18-6
2-tert-Butylphenol
| Conditions | Yield |
|---|---|
| In chloroform Irradiation; | 98% |
| Conditions | Yield |
|---|---|
| With zeolite Beta at 40℃; for 6h; Reagent/catalyst; Temperature; Time; | A 91.74% B 5.08% |
| 30% TPA/ZrO2 at 80℃; for 1 - 10h; Product distribution / selectivity; | |
| 20% TSA/ZrO2 at 80℃; for 6h; Product distribution / selectivity; |
- 85686-09-5
2-t-butyl-1-isopropoxybenzene
- 88-18-6
2-tert-Butylphenol
| Conditions | Yield |
|---|---|
| With n-butyllithium; carbon dioxide | 87% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 25℃; | A 87% B n/a |
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2-(tert-butoxycarbonyloxy)acetophenone
- 88-18-6
2-tert-Butylphenol
| Conditions | Yield |
|---|---|
| In diethyl ether at 0℃; Grignard reaction; | 75% |
| Conditions | Yield |
|---|---|
| In diethyl ether at 0℃; Grignard reaction; | 75% |
- 1571889-86-5
C19H34N3OPd(1+)*ClO4(1-)
- 88-18-6
2-tert-Butylphenol
| Conditions | Yield |
|---|---|
| In dimethylsulfoxide-d6 at 110℃; Concentration; Solvent; Inert atmosphere; Schlenk technique; Glovebox; Sealed tube; | 74.1% |
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tert-butyl alcohol
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phenol
A
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para-tert-butylphenol
B
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2,6-di-tert-butylphenol
C
- 88-18-6
2-tert-Butylphenol
| Conditions | Yield |
|---|---|
| With aluminium(III) phenoxide In various solvent(s) at 130℃; for 2h; | A 9.4% B 1.8% C 70.4% |
| Conditions | Yield |
|---|---|
| at 300℃; for 24h; | 69% |
| Conditions | Yield |
|---|---|
| at 300℃; for 24h; Product distribution; other temperatures; | A 69% B 6 % Chromat. |
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Consensus Reports
Specification
The 2-tert-Butylphenol, with the cas registry number 88-18-6, is a kind of clear liquid. Its product categories are including Industrial/Fine Chemicals; Organic Building Blocks; Oxygen Compounds; Phenols.
The characteristics of this chemical are as follows: (1)ACD/LogP: 3.17; (2)ACD/LogD (pH 5.5): 3.17; (3)ACD/LogD (pH 7.4): 3.17; (4)ACD/BCF (pH 5.5): 151.15; (5)ACD/BCF (pH 7.4): 151.14; (6)ACD/KOC (pH 5.5): 1263.67; (7)ACD/KOC (pH 7.4): 1263.53; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 9.23; (12)Index of Refraction: 1.513; (13)Molar Refractivity: 46.52 cm3; (14)Molar Volume: 154.5 cm3; (15)Polarizability: 18.44 ×10-24 cm3; (16)Surface Tension: 32.9 dyne/cm; (17)Density: 0.971 g/cm3; (18)Flash Point: 98.9 °C; (19)Enthalpy of Vaporization: 47.61 kJ/mol; (20)Boiling Point: 221 °C at 760 mmHg; (21)Vapour Pressure: 0.074 mmHg at 25°C; (22)Exact Mass: 150.104465; (23)MonoIsotopic Mass: 150.104465; (24)Topological Polar Surface Area: 20.2; (25)Heavy Atom Count: 11; (26)Complexity: 123.
The production method is as below: 2-methyl-propene could react with phenol to produce 2-tert-Butylphenol, with the following condition: reagent: aluminium phenolate; reaction temp.: 115-170 ℃; reaction pressure: 2942.03 - 10297.1.
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Use of 2-tert-Butylphenol is as below: 2-tert-Butylphenol could react with chloroacetic acid to produce (2-tert-butyl-phenoxy)-acetic acid, with the following condition: reagent:aqueous NaOH.
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When dealing with this chemical, you should be cautious and then take some measures to protect yourself. For one thing, it is toxic. It may at low levels cause damage to health, and It is harmful if by inhalation, in contact with skin or if swallowed. Then it may cause burn. For anothe thing, it is dangerous for the environment. It may present an immediate or delayed danger to one or more components of the environment, and then being toxic to aquatic organisms, it may cause long-term adverse effects in the aquatic environment. Therefore, we could take the following instructions.
In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Wear suitable protective clothing, gloves and eye/face protection, and if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Besides, avoid releasig to the environment, with refering to special instructions/safety data sheet.
Additionally, the following data information could be converted into the molecular structure:
(1)SMILES:Oc1ccccc1C(C)(C)C
(2)InChI:InChI=1/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3
(3)InChIKey:WJQOZHYUIDYNHM-UHFFFAOYAN
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 82mg/kg (82mg/kg) | Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975. | |
| rabbit | LD50 | skin | 7450mg/kg (7450mg/kg) | National Technical Information Service. Vol. OTS0558707, | |
| rat | LC50 | inhalation | 1070mg/m3/4H (1070mg/m3) | National Technical Information Service. Vol. OTS0558707, | |
| rat | LD50 | oral | 440mg/kg (440mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | National Technical Information Service. Vol. OTS0558707, |
| rat | LD50 | skin | 705mg/kg (705mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: COMA | National Technical Information Service. Vol. OTS0558758 |