CAS No.728-40-5,DI-TERTBUTYLNITROPHENOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	728-40-5
Name:	DI-TERTBUTYLNITROPHENOL
Article Data:	42

Formula:	C14H21 N O3
Molecular Weight:	251.326
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
Density:	1.078
Melting Point:	154-156℃
Boiling Point:	307℃
Flash Point:	118℃
Safety:	Explodes when heated to 100°C. May explode spontaneously. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS and PHENOLS.
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

Downstream Products

381-73-7

719-22-2

558-17-8

950-58-3

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Chemistry

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

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.

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.

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- .