2,6-Di-tert-butyl-4-nitrophenol (728-40-5),2,6-Di-tert-butyl-4-nitrophenol (728-40-5) Manufacturers & Suppliers,Synthesis,MSDS

Basic information

Name:
Phenol,2,6-bis(1,1-dimethylethyl)-4-nitro-
Superlist Name:
2,6-Di-tert-butyl-4-nitrophenol
CAS No.:
728-40-5
Molecular Structure:
Formula:
C14H21 N O3
Molecular Weight:
251.33
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
Safety Description:
Explodes when heated to 100°C. May explode spontaneously. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS and PHENOLS. Details

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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- .