CAS No.6526-72-3,2-NITROCUMENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6526-72-3
Name:	2-NITROCUMENE
Article Data:	53

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

Synthetic route

: 80041-89-0
isopropylboronic acid

: 577-19-5
2-nitrophenyl bromide

: 6526-72-3
o-nitrocumene

Conditions

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

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%

...Expand

: 643-28-7
2-isopropylaniline

: 6526-72-3
o-nitrocumene

Conditions

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.

: 920-39-8
isopropylmagnesium bromide

: 98-95-3
nitrobenzene

A: 1817-47-6
4-nitrocumene

B: 6526-72-3
o-nitrocumene

Conditions

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%

...Expand

: 98-82-8
Isopropylbenzene

: 591-09-3
nitro acetate

A: 1817-47-6
4-nitrocumene

B: 6526-72-3
o-nitrocumene

...Expand

: 98-82-8
Isopropylbenzene

A: 1817-47-6
4-nitrocumene

B: 6526-72-3
o-nitrocumene

Conditions

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;

: 98-82-8
Isopropylbenzene

: 6526-72-3
o-nitrocumene

Conditions

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

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

Conditions	Yield
Product distribution; gas-phase radiolytic nitration;

...Expand

: 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

Conditions	Yield
With sulfuric acid; potassium tert-butylate; nitric acid Yield given. Multistep reaction;

...Expand

Raw Materials

92765-42-9

7697-37-2

591-09-3

89-07-6

926-06-7

920-39-8

1817-47-6

98-95-3

Downstream Products

577-59-3

643-28-7

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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%.

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