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Cas Database |
| Name |
2,6-Di-tert-butyl-4-nitrophenol |
EINECS | N/A |
| CAS No. | 728-40-5 | Density | 1.078 |
| PSA | 66.05000 | LogP | 4.41860 |
| Solubility | N/A | Melting Point |
154-156℃ |
| Formula | C14H21 N O3 | Boiling Point | 307℃ |
| Molecular Weight | 251.326 | Flash Point | 118℃ |
| Transport Information | N/A | Appearance | N/A |
| Safety | Explodes when heated to 100°C. May explode spontaneously. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS and PHENOLS. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Phenol,2,6-di-tert-butyl-4-nitro- (6CI,7CI,8CI);2,6-Bis(1,1-dimethylethyl)-4-nitrophenol; 2,6-Di-tert-butyl-4-nitrophenol;4-Nitro-2,6-bis-(1,1-dimethylethyl)phenol; 4-Nitro-2,6-di-tert-butylphenol; BAY28589; Bayer 28589; NSC 81682 |
Article Data | 42 |
2,6-Di-tert-butyl-4-nitrophenol Synthetic route
| Conditions | Yield |
|---|---|
| With sodium nitrite In acetic acid | 94% |
- 728-40-5
4-nitro-2,6-di-tert-butylphenol
| Conditions | Yield |
|---|---|
| With sodium nitrite In acetic acid | 94% |
- 728-40-5
4-nitro-2,6-di-tert-butylphenol
| Conditions | Yield |
|---|---|
| With sodium nitrite In acetic acid | 94% |
| Conditions | Yield |
|---|---|
| With aluminum(III) nitrate nonahydrate; oxalic acid at 20℃; for 0.5h; Grinding; neat (no solvent); | 92% |
| With tert.-butylnitrite In tetrahydrofuran at 20℃; for 12h; | 72% |
| With nitric acid In cyclohexane; acetic acid at 10 - 20℃; for 0.25h; | 65% |
| Conditions | Yield |
|---|---|
| In hexane at 28℃; for 1h; Nitration; | 75% |
- 128-39-2
2,6-di-tert-butylphenol
A
- 2455-14-3
3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone
B
- 728-40-5
4-nitro-2,6-di-tert-butylphenol
| Conditions | Yield |
|---|---|
| With sodium nitrite In acetic acid | A 30% B 58% |
| With Nitrogen dioxide In methanol at 20℃; for 1h; |
- 88-26-6
3,5-di-tert-butyl-4-hydroxybenzyl alcohol
A
- 719-22-2
2,6-Di-tert-butyl-1,4-benzoquinone
B
- 728-40-5
4-nitro-2,6-di-tert-butylphenol
| Conditions | Yield |
|---|---|
| With nitric acid; sodium nitrite In tetrachloromethane Ambient temperature; | A 37% B 31% |
- 105654-11-3
2,4,5,5-tetramethyl-2-<2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-ethyl>-3-imidazoline 3-oxide
A
- 728-40-5
4-nitro-2,6-di-tert-butylphenol
B
- 105654-17-9
2,4,5,5-tetramethyl-2-<2-(1-hydroxy-3,5-di-tert-butylcyclohexadien-2,5-onyl)-1-ethyl>-3-imidazoline 3-oxide
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium nitrite In ethanol for 3h; Ambient temperature; Yields of byproduct given; | A 7% B 18% C n/a D n/a |
| With hydrogenchloride; sodium nitrite In ethanol for 3h; Ambient temperature; | A 7% B 18% C n/a D n/a |
| With hydrogenchloride; sodium nitrite In ethanol for 3h; Ambient temperature; Yield given; | A 7% B 18% C n/a D n/a |
- 381-73-7
Difluoroacetic acid
- 56577-75-4
2,6-Di-tert-butyl-4-nitro-phenol anion
A
- 728-40-5
4-nitro-2,6-di-tert-butylphenol
B
- 83193-04-8
2,2-difluoroacetate
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 20℃; Rate constant; Equilibrium constant; |
- 79-43-6
dichloro-acetic acid
- 56577-75-4
2,6-Di-tert-butyl-4-nitro-phenol anion
A
- 728-40-5
4-nitro-2,6-di-tert-butylphenol
B
- 83193-04-8
2,2-difluoroacetate
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 20℃; Equilibrium constant; Rate constant; |
2,6-Di-tert-butyl-4-nitrophenol Chemical Properties
Molecular Structure of 2,6-Di-tert-butyl-4-nitrophenol (728-40-5):
IUPAC Name: 2,6-Ditert-butyl-4-nitrophenol
Molecular Formula: C14H21NO3
Molecular Weight: 251.321440 g/mol
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+](=O)[O-]
InChI: InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
InChIKey: FCGKUUOTWLWJHE-UHFFFAOYSA-N
Index of Refraction: 1.525
Molar Refractivity: 71.45 cm3
Molar Volume: 233 cm3
Surface Tension: 36.7 dyne/cm
Density: 1.078 g/cm3
Flash Point: 118 °C
Enthalpy of Vaporization: 56.89 kJ/mol
Boiling Point: 306.6 °C at 760 mmHg
Vapour Pressure: 0.000423 mmHg at 25 °C
Water Solubility: 6.046 mg/L at 25 °C
2,6-Di-tert-butyl-4-nitrophenol Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | intraperitoneal | 580mg/kg | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Toxicology and Applied Pharmacology. Vol. 3, Pg. 713, 1961. |
| guinea pig | LD50 | oral | 800mg/kg | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Toxicology and Applied Pharmacology. Vol. 3, Pg. 713, 1961. |
| mouse | LD50 | intraperitoneal | 700mg/kg | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Toxicology and Applied Pharmacology. Vol. 3, Pg. 713, 1961. |
| rat | LD50 | intraperitoneal | 260mg/kg | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Toxicology and Applied Pharmacology. Vol. 3, Pg. 713, 1961. |
| rat | LD50 | oral | 250mg/kg | "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 4, Pg. 141, 1969. |
2,6-Di-tert-butyl-4-nitrophenol Safety Profile
Safety Information of 2,6-Di-tert-butyl-4-nitrophenol (728-40-5):
RIDADR: 2811
HazardClass: 6.1(b)
PackingGroup: III
Explodes when heated to 100°C. May explode spontaneously. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS and PHENOLS.
2,6-Di-tert-butyl-4-nitrophenol Specification
2,6-Di-tert-butyl-4-nitrophenol (728-40-5) is also called for 2,6-Bis(1,1-dimethylethyl)-4-nitrophenol ; 4-06-00-03493 (Beilstein Handbook Reference) ; AI3-25569 ; BAY 28589 ; Bayer 28589 ; Bayer 4889 ; ENT 25,569 ; NSC 81682 ; Phenol, 2,6-bis(1,1-dimethylethyl)-4-nitro- ; Phenol, 2,6-bis(1,1-dimethylethyl)-4-nitro- (9CI) ; Phenol, 2,6-di-tert-butyl-4-nitro- .
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