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| CAS No.: | 96-76-4 |
|---|---|
| Name: | 2,4-Di-tert-butylphenol |
| Article Data: | 101 |
| Molecular Structure: | |
|
|
|
| Formula: | C14H22O |
| Molecular Weight: | 206.328 |
| Synonyms: | 2,4-Bis(1,1-dimethylethyl)phenol;2,4-DTBP;1-Hydroxy-2,4-di-tert-butylbenzene;Antioxidant No. 33;2,4-Di-tert-butylphenol; |
| EINECS: | 202-532-0 |
| Density: | 0.932 g/cm3 |
| Melting Point: | 53-56 °C(lit.) |
| Boiling Point: | 265.5 °C at 760 mmHg |
| Flash Point: | 115 °C |
| Solubility: | practically insoluble in water |
| Appearance: | light yellow crystals |
| Hazard Symbols: |
 Xn, N
|
| Risk Codes: | 36/37/38-50/53-43-36/38-22-51/53 |
| Safety: | 26-36/37-61-37/39-29-24-45-36/37/39 |
| Transport Information: | UN 2430 8/PG 3 |
| PSA: | 20.23000 |
| LogP: | 3.98720 |
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Specification
The 2,4-Di-tert-butylphenol, with the cas registry number 96-76-4, has the IUPAC name of 2,4-ditert-butylphenol. This is a kind of light yellow crystals and is practically insoluble in water. Besides, it is stable chemically and is incompatible with acid chlorides, oxidizing agents, acid anhydrides, copper, copper alloys, bases, brass. What's more, its product categories are including Industrial/Fine Chemicals; Organics; Organic Building Blocks; Oxygen Compounds; Phenols.
The characteristics of 2,4-Di-tert-butylphenol are as below:
(1)ACD/LogP: 4.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.86; (4)ACD/LogD (pH 7.4): 4.86; (5)ACD/BCF (pH 5.5): 2900.97; (6)ACD/BCF (pH 7.4): 2900.77; (7)ACD/KOC (pH 5.5): 10473.3; (8)ACD/KOC (pH 7.4): 10472.58; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 64.9 cm3; (15)Molar Volume: 221.2 cm3; (16)Polarizability: 25.73 ×10-24 cm3; (17)Surface Tension: 30.1 dyne/cm; (18)Density: 0.932 g/cm3; (19)Flash Point: 115 °C; (20)Enthalpy of Vaporization: 52.37 kJ/mol; (21)Boiling Point: 265.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00557 mmHg at 25°C; (23)Exact Mass: 206.167065; (24)MonoIsotopic Mass: 206.167065; (25)Topological Polar Surface Area: 20.2; (26)Heavy Atom Count: 15; (27)Formal Charge: 0; (28)Complexity: 206.
Production method of 2,4-Di-tert-butylphenol is as below:
2-methyl-propene could react with phenol to produce 2,4-Di-tert-butylphenol, with the following condition: reagent: conc. H2SO4..jpg)
Use of 2,4-Di-tert-butylphenol:
2,4-Di-tert-butylphenol could react with formaldehyde to produce 4,6,4',6'-tetra-tert-butyl-2,2'-methanediyl-di-phenol, with the following condition: reagent: acid..jpg)
As to its usage, it is widely applied in many ways. It could be used as the intermediate of antioxygen, stabilizing agent, ultraviolet absorber; It could also be used as the the organic intermediate.
Safety information of 2,4-Di-tert-butylphenol:
When you are using this chemical, please be very cautious, and then take some measures to protect yourself. For one thing, it may at low levels cause damage to health. Being irritating to eyes, respiratory system and skin, it may also cause inflammation to the skin or other mucous membranes. Then it is toxic and has danger of very serious irreversible effects. If through inhalation, in contact with skin and if swallowed, it will be very dangerous. For another thing, it is highly flammable. It may catch fire in contact with air, only needing brief contact with an ignition source, and has a very low flash point or evolve highly flammable gases in contact with water. Lastly, it is dangerous for the environment. Being very toxic to aquatic organisms, it may cause long-term adverse effects in the aquatic environment, and then this chemical may present an immediate or delayed danger to one or more components of the environment.Therefore, you should take the following instructions. Wear suitable protective clothing, gloves and eye/face protection and avoid contacting with skin and eyes . If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice, and if then in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Then avoid releasing to the environment, with refering to special instructions/safety data sheet. In addition, do remember not to empty into drains.
Additionally, you could convert the following datas into the molecular structure:
(1)SMILES:Oc1ccc(cc1C(C)(C)C)C(C)(C)C
(2)InChI:InChI=1/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
(3)InChIKey:ICKWICRCANNIBI-UHFFFAOYAJ
Below are the toxicity information of 2,4-Di-tert-butylphenol:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 25mg/kg (25mg/kg) | National Technical Information Service. Vol. AD691-490, | |
| mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | BEHAVIORAL: SLEEP | Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980. |