2,6-Di-tert-butyl-4-nitrophenol supplier

Name
DI-TERTBUTYLNITROPHENOL
EINECS
CAS No. 728-40-5
Article Data42
CAS DataBase
Density 1.078
Solubility
Melting Point 154-156℃
Formula C14H21 N O3
Boiling Point 307℃
Molecular Weight 251.326
Flash Point 118℃
Transport Information
Appearance
Safety Explodes when heated to 100°C. May explode spontaneously. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS and PHENOLS.
Risk Codes
Molecular Structure
Hazard Symbols
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
PSA 66.05000
LogP 4.41860

Synthetic route

: 1516-95-6
2,6-di-tert-butyl-anisole

: 728-40-5
4-nitro-2,6-di-tert-butylphenol

Conditions

Conditions	Yield
With sodium nitrite In acetic acid	94%

: (2,6-Di-tert-butyl-phenyl)-methanol

: 728-40-5
4-nitro-2,6-di-tert-butylphenol

Conditions

Conditions	Yield
With sodium nitrite In acetic acid	94%

: (2,6-Di-tert-butyl-phenyl)-dimethyl-amine

: 728-40-5
4-nitro-2,6-di-tert-butylphenol

Conditions

Conditions	Yield
With sodium nitrite In acetic acid	94%

: 128-39-2
2,6-di-tert-butylphenol

: 728-40-5
4-nitro-2,6-di-tert-butylphenol

Conditions

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%

: 128-39-2
2,6-di-tert-butylphenol

: 10102-44-0
Nitrogen dioxide

: 728-40-5
4-nitro-2,6-di-tert-butylphenol

Conditions

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

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

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

C: 1-nitroso-2,4,5,5-tetramethyl-2-<2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-ethyl>-3-imidazoline 3-oxide

D: 1-nitroso-2,4,5,5-tetramethyl-2-<2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-ethyl>-3-imidazoline 3-oxide

Conditions

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

...Expand

: 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

Conditions	Yield
In dimethyl sulfoxide at 20℃; Rate constant; Equilibrium constant;

...Expand

: 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

Conditions	Yield
In dimethyl sulfoxide at 20℃; Equilibrium constant; Rate constant;

...Expand

: 128-39-2
2,6-di-tert-butylphenol

A: 1420-07-1
2-tert-butyl-4,6-dinitrophenol

B: 728-40-5
4-nitro-2,6-di-tert-butylphenol

C: 2,6-di-tert-butyl-6-nitrocyclohexa-2,4-dienone

D: 94037-77-1
2,6-di-tert-butyl-4-nitrocyclohexa-2,5-dienone

E: 94037-78-2
2,6-di-tert-butyl-4,6-dinitrocyclohexa-2,4-dienone

Conditions

Conditions	Yield
With nitric acid In acetic anhydride at -60 - 0℃; Product distribution; Mechanism; ratio of product depending on temperature and time, other solvents; also 2,4 and 3,5 substituted derivatives, other product;

...Expand

: 54061-38-0
N,N-dimethylbenzylammonium ion

: 56577-75-4
2,6-Di-tert-butyl-4-nitro-phenol anion

A: 103-83-3
N,N'-dimethylbenzylamine

B: 728-40-5
4-nitro-2,6-di-tert-butylphenol

Conditions

Conditions	Yield
In dimethyl sulfoxide at 20℃; Equilibrium constant; Rate constant;

...Expand

: 10452-78-5
4-Nitro-2,6-di-tert-butyl-phenoxyl

: 1620-98-0
3,5-di-t-butyl-4-hydroxybenzaldehyde

A: 728-40-5
4-nitro-2,6-di-tert-butylphenol

B: 14446-91-4
2,6-di-tert-butyl-4-formyl-phenyloxyl

Conditions

Conditions	Yield
In benzene at 21℃; relative equilibrium constants; other 2,6-di-tert-butylphenols and bicyclic phenols;

...Expand

: 1421-49-4
3,5-Di-tert-butyl-4-hydroxybenzoic acid

: 728-40-5
4-nitro-2,6-di-tert-butylphenol

Conditions

Conditions	Yield
With nitric acid In acetic acid

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- .

Product Name

DI-TERTBUTYLNITROPHENOL

Synthetic route

2,6-Di-tert-butyl-4-nitrophenol Chemical Properties

2,6-Di-tert-butyl-4-nitrophenol Toxicity Data With Reference

2,6-Di-tert-butyl-4-nitrophenol Safety Profile

2,6-Di-tert-butyl-4-nitrophenol Specification

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