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| CAS No.: | 6526-72-3 |
|---|---|
| Name: | 2-NITROCUMENE |
| Molecular Structure: | |
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|
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| Formula: | C9H11NO2 |
| Molecular Weight: | 165.192 |
| Synonyms: | Cumene, o-nitro-(6CI,7CI,8CI);1-Isopropyl-2-nitrobenzene;2-Isopropyl-1-nitrobenzene;2-Isopropylnitrobenzene;2-Nitroisopropylbenzene;o-Isopropylnitrobenzene;o-Nitrocumene;o-Nitroisopropylbenzene; |
| EINECS: | 229-415-7 |
| Density: | 1.091 g/cm3 |
| Melting Point: | -9.5°C |
| Boiling Point: | 256.4 °C at 760 mmHg |
| Flash Point: | 108.5 °C |
| Risk Codes: | 20/21/22 |
| Safety: | 23-36/37/39 |
| PSA: | 45.82000 |
| LogP: | 3.24140 |
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| Conditions | Yield |
|---|---|
| With potassium phosphate monohydrate; bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; C20H34O3P2 In toluene at 100℃; Suzuki-Miyaura Coupling; Inert atmosphere; | 91% |
- 98-82-8
Isopropylbenzene
A
- 1817-47-6
4-nitrocumene
B
- 6526-74-5
3-isopropylnitrobenzene
C
- 6526-72-3
o-nitrocumene
| Conditions | Yield |
|---|---|
| With 4-tolyl iodide; potassium nitrate In trifluoroacetic acid for 0.5h; | A 79% B n/a C 19% |
| With nitric acid In trifluoroacetic acid at 25℃; | A 78.2% B 2% C 19% |
| With potassium nitrate In trifluoroacetic acid for 0.5h; | A 67% B n/a C 30% |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; potassium iodide In water; acetonitrile at 80℃; for 15h; | 73% |
| With tert.-butylhydroperoxide; 3 A molecular sieve; zirconium(IV) tert-butoxide In dichloromethane for 1h; Ambient temperature; | 99 % Turnov. |
| Conditions | Yield |
|---|---|
| Stage #1: isopropylmagnesium bromide; nitrobenzene In tetrahydrofuran at -70℃; for 0.0833333h; Stage #2: With potassium permanganate; ammonia In tetrahydrofuran at -70℃; for 0.25h; | A 32% B 20% |
| Conditions | Yield |
|---|---|
| With nitric acid; acetic anhydride; acetic acid | |
| With copper(II) nitrate; K10 clay In acetic anhydride for 2h; Ambient temperature; Yield given. Yields of byproduct given; | |
| With nitric acid; zeolite beta-I In 1,2-dichloro-ethane Nitration; |
| Conditions | Yield |
|---|---|
| With sulfuric acid; nitric acid at 10 - 20℃; | |
| With nitric acid; acetic anhydride at 0 - 20℃; for 12h; | |
| (nitration); | |
| With nitronium tetrafluoborate In sulfolane |
- 92765-42-9
4-isopropyl-3-nitroaniline
- 6526-72-3
o-nitrocumene
| Conditions | Yield |
|---|---|
| (i) (diazotization), (ii) H3PO2; Multistep reaction; |
- 98-82-8
Isopropylbenzene
- 598-58-3
methyl nitrate
A
- 1817-47-6
4-nitrocumene
B
- 6526-74-5
3-isopropylnitrobenzene
C
- 6526-72-3
o-nitrocumene
| Conditions | Yield |
|---|---|
| Product distribution; gas-phase radiolytic nitration; |
- 98-82-8
Isopropylbenzene
A
- 6526-74-5
3-isopropylnitrobenzene
B
- 6526-72-3
o-nitrocumene
C
- 22357-57-9
2-(4-nitrophenyl)propan-2-ol
| Conditions | Yield |
|---|---|
| With sulfuric acid; potassium tert-butylate; nitric acid Yield given. Multistep reaction; |
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Specification
The Benzene,1-(1-methylethyl)-2-nitro-, with the CAS registry number 6526-72-3, is also known as 1-(1-Methylethyl)-2-nitrobenzene. Its EINECS number is 229-415-7. This chemical's molecular formula is C9H11NO2 and molecular weight is 165.19. Its systematic name is called 1-nitro-2-(propan-2-yl)benzene.
Physical properties of Benzene,1-(1-methylethyl)-2-nitro-: (1)ACD/LogP: 3.29; (2)ACD/LogD (pH 5.5): 3.29; (3)ACD/LogD (pH 7.4): 3.29; (4)ACD/BCF (pH 5.5): 185.45; (5)ACD/BCF (pH 7.4): 185.45; (6)ACD/KOC (pH 5.5): 1462.86; (7)ACD/KOC (pH 7.4): 1462.86; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.533; (11)Molar Refractivity: 46.98 cm3; (12)Molar Volume: 151.3 cm3; (13)Surface Tension: 38.8 dyne/cm; (14)Density: 1.091 g/cm3; (15)Flash Point: 108.5 °C; (16)Enthalpy of Vaporization: 47.4 kJ/mol; (17)Boiling Point: 256.4 °C at 760 mmHg; (18)Vapour Pressure: 0.0248 mmHg at 25°C.
Uses of Benzene,1-(1-methylethyl)-2-nitro-: it can be used to produce chloro-(3-isopropyl-4-nitro-phenyl)-acetic acid methyl ester at temperature of -5 °C. This reaction will need reagent NaOMe and solvent dimethylformamide. The yield is about 40%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccccc1C(C)C
(2)InChI: InChI=1/C9H11NO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7H,1-2H3
(3)InChIKey: BSMKYQUHXQAVKG-UHFFFAOYAX