Name: 1-ISOPROPYL-4-NITROBENZENE
SKU: 1817-47-6

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Basic Information

Molecular Structure:
CAS No.:	1817-47-6
Name:	1-ISOPROPYL-4-NITROBENZENE
Article Data:	74

Formula:	C₉H₁₁NO₂
Molecular Weight:	165.192
Synonyms:	4-Nitrocumene;1-(1-Methylethyl)-4-nitrobenzene;2-(p-Nitrophenyl)propane;1-Isopropyl-4-nitrobenzene;Cumene, p-nitro-;1-(Methylethyl)-4-nitrobenzene;p-Nitrocumene;p-Nitroisopropylbenzene;
EINECS:	217-326-6
Density:	1.091 g/cm³
Melting Point:	35.17°C (estimate)
Boiling Point:	236.4 °C at 760 mmHg
Flash Point:	99.9 °C
Appearance:	Yellow-green liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	45.82000
LogP:	3.24140

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Specification

The Benzene,1-(1-methylethyl)-4-nitro-, with the CAS registry number 1817-47-6, is also known as 4-Nitrocumene. Its EINECS number is 217-326-6. This chemical's molecular formula is C₉H₁₁NO₂ and molecular weight is 165.19. What's more, its IUPAC name is 1-nitro-4-propan-2-ylbenzene.

Physical properties of Benzene,1-(1-methylethyl)-4-nitro- are: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 185.45; (6)ACD/BCF (pH 7.4): 185.45; (7)ACD/KOC (pH 5.5): 1462.86; (8)ACD/KOC (pH 7.4): 1462.86; (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: 1.533; (14)Molar Refractivity: 46.98 cm³; (15)Molar Volume: 151.3 cm³; (16)Polarizability: 18.62×10^-24cm³; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.091 g/cm³; (19)Flash Point: 99.9 °C; (20)Enthalpy of Vaporization: 45.4 kJ/mol; (21)Boiling Point: 236.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0728 mmHg at 25°C.

Preparation: this chemical can be prepared by isopropylbenzene. This reaction will need reagents KNO₃, p-iodotoluene and solvent trifluoroacetic acid with the reaction time of 30 min. The yield is about 79%.

Benzene,1-(1-methylethyl)-4-nitro- can be prepared by isopropylbenzene

Uses of Benzene,1-(1-methylethyl)-4-nitro-: it can be used to produce 2-(4-nitro-phenyl)-propan-2-ol at the temperature of 20°C. It will need reagents potassium tert-butoxide, dimethyldioxirane and solvents tetrahydrofuran, acetone with the reaction time of 5 min. The yield is about 85%.

Benzene,1-(1-methylethyl)-4-nitro- can be used to produce 2-(4-nitro-phenyl)-propan-2-ol at the temperature of 20°C

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It 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)c1ccc(cc1)C(C)C
(2)Std. InChI: InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
(3)Std. InChIKey: JXMYUMNAEKRMIP-UHFFFAOYSA-N