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| CAS No.: | 3282-56-2 |
|---|---|
| Name: | 1-TERT-BUTYL-4-NITROBENZENE |
| Molecular Structure: | |
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| Formula: | C10H13NO2 |
| Molecular Weight: | 179.219 |
| Synonyms: | 4-t-Butylnitrobenzene;1-tert-Butyl-4-nitrobenzene;4-Nitro-tert-butylbenzene; |
| EINECS: | 221-922-1 |
| Density: | 1.067 g/cm3 |
| Melting Point: | 1°C (estimate) |
| Boiling Point: | 258.6 °C at 760 mmHg |
| Flash Point: | 103.4 °C |
| Safety: | 23-24/25 |
| PSA: | 45.82000 |
| LogP: | 3.41550 |
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Specification
The Benzene,1-(1,1-dimethylethyl)-4-nitro-, with the CAS registry number 3282-56-2, is also known as 4-t-Butylnitrobenzene. Its EINECS number is 221-922-1. This chemical's molecular formula is C10H13NO2 and molecular weight is 179.22. What's more, its IUPAC name is 1-tert-butyl-4-nitrobenzene.
Physical properties of Benzene,1-(1,1-dimethylethyl)-4-nitro- are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 341.86; (6)ACD/BCF (pH 7.4): 341.86; (7)ACD/KOC (pH 5.5): 2266.38; (8)ACD/KOC (pH 7.4): 2266.38; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 51.18 cm3; (15)Molar Volume: 167.9 cm3; (16)Polarizability: 20.29×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.067 g/cm3; (19)Flash Point: 103.4 °C; (20)Enthalpy of Vaporization: 47.62 kJ/mol; (21)Boiling Point: 258.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0219 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%.
-4-nitro-.jpg)
Uses of Benzene,1-(1,1-dimethylethyl)-4-nitro-: it can be used to produce 4-tert-butyl-aniline at the temperature of 50-55°C. It will need reagents Sn, hydrochloric acid and solvent acetic acid with the reaction time of 2 hours. The yield is about 92%.
-4-nitro-.jpg)
When you are using this chemical, please be cautious about it as the following:
Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). What's more, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)C(C)(C)C
(2)Std. InChI: InChI=1S/C10H13NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7H,1-3H3
(3)Std. InChIKey: XSCPVQNNFLHGHY-UHFFFAOYSA-N