CAS No.3463-35-2,2,5-DI-TERT-BUTYLNITROBENZENE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3463-35-2
Name:	2,5-DI-TERT-BUTYLNITROBENZENE
Article Data:	4

Formula:	C₁₄H₂₁NO₂
Molecular Weight:	235.326
Synonyms:	2,5-Di-tert-butylnitrobenzene;1,4-Di-tert-butyl-2-nitrobenzene;
Density:	1.002 g/cm³
Melting Point:	88-90 °C(lit.)
Boiling Point:	303 °C at 760 mmHg
Flash Point:	112.8 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	26-36
PSA:	45.82000
LogP:	4.71300

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Specification

The Benzene,1,4-bis(1,1-dimethylethyl)-2-nitro-, with the CAS registry number 3463-35-2, is also known as 2,5-Di-tert-butylnitrobenzene. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₁₄H₂₁NO₂ and molecular weight is 235.32. What's more, its IUPAC name is 1,4-ditert-butyl-2-nitrobenzene.

Physical properties of Benzene,1,4-bis(1,1-dimethylethyl)-2-nitro- are: (1)ACD/LogP: 5.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.32; (4)ACD/LogD (pH 7.4): 5.32; (5)ACD/BCF (pH 5.5): 6561.07; (6)ACD/BCF (pH 7.4): 6561.07; (7)ACD/KOC (pH 5.5): 18783.73; (8)ACD/KOC (pH 7.4): 18783.73; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 69.57 cm³; (15)Molar Volume: 234.6 cm³; (16)Polarizability: 27.58×10^-24cm³; (17)Surface Tension: 32.1 dyne/cm; (18)Density: 1.002 g/cm³; (19)Flash Point: 112.8 °C; (20)Enthalpy of Vaporization: 52.15 kJ/mol; (21)Boiling Point: 303 °C at 760 mmHg; (22)Vapour Pressure: 0.00172 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,4-di-tert-butyl-benzene at the temperature of 0°C. This reaction will need reagent HNO₃. The reaction time is 8 hours. The yield is about 62%.

Benzene,1,4-bis(1,1-dimethylethyl)-2-nitro- can be prepared by 1,4-di-tert-butyl-benzene at the temperature of 0°C

Uses of Benzene,1,4-bis(1,1-dimethylethyl)-2-nitro-: it can be used to produce 2,5-di-tert-butyl-aniline by heating. It will need reagents Fe, 12N HCl and solvent aq. ethanol with the reaction time of 2 days. The yield is about 79%.

Benzene,1,4-bis(1,1-dimethylethyl)-2-nitro- can be used to produce 2,5-di-tert-butyl-aniline by heating

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. What's more, the product is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(ccc1C(C)(C)C)C(C)(C)C
(2)Std. InChI: InChI=1S/C14H21NO2/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)15(16)17/h7-9H,1-6H3
(3)Std. InChIKey: LXBUSXRSPLOXCP-UHFFFAOYSA-N