CAS No.2581-34-2,3-Methyl-4-nitrophenol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2581-34-2
Name:	3-Methyl-4-nitrophenol
Article Data:	77

Formula:	C₇H₇NO₃
Molecular Weight:	153.137
Synonyms:	m-Cresol,4-nitro- (7CI,8CI);2-Nitro-5-hydroxytoluene;4-Nitro-3-methylphenol;5-Hydroxy-2-nitrotoluene;NSC 69190;p-Nitro-m-cresol;p-Nitro-m-methylphenol;
EINECS:	219-952-5
Density:	1.32 g/cm³
Melting Point:	125-130 °C(lit.)
Boiling Point:	304.867 °C at 760 mmHg
Flash Point:	140.047 °C
Solubility:	Soluble in water(1.34g/L).
Appearance:	yellowish to beige crystalline powder
Hazard Symbols:	Xn,Xi
Risk Codes:	20/21/22-36/37/38-22
Safety:	26-36/37-37/39-36
Transport Information:	UN 2446 6.1/PG 3
PSA:	66.05000
LogP:	2.13200

Synthetic route

: 108-39-4
3-methyl-phenol

: 2581-34-2
3-methyl-4-nitrophenol

Conditions

Conditions	Yield
With Vilsmeier reagent; potassium nitrate In neat (no solvent) at 100℃; under 1500.15 Torr; Reagent/catalyst; Temperature; Microwave irradiation;	92%
With potassium hydrogensulfate; potassium metaperiodate; sodium nitrite In water; acetonitrile at 30 - 35℃; for 15h; Reagent/catalyst; Solvent;	78%
With ferric nitrate; 1,3-di-n-butyl-imidazolium tetrafluoroborate at 30℃; for 1.5h;	76%

: 108-39-4
3-methyl-phenol

A: 700-38-9
2-nitro-5-methylphenol

B: 2581-34-2
3-methyl-4-nitrophenol

Conditions

Conditions	Yield
With silica supported Al(NO3)3*9H2O In acetone at 20℃; for 0.416667h; regioselective reaction;	A 87% B 5%
With tert.-butylnitrite In acetonitrile at 29.84℃; Kinetics; Solvent; Temperature;	A n/a B 80%
With 3-(ethoxycarbonyl)-1-(5-methyl-5-(nitrosooxy)hexyl)pyridin-1-ium bis(trifluoromethanesulfonyl)imide at 20℃; for 2h; Ionic liquid;	A 34% B 63%

: 54125-02-9
danishefsky's diene

: 112825-86-2
((Z)-1-Nitro-prop-1-ene-2-sulfinyl)-benzene

: 2581-34-2
3-methyl-4-nitrophenol

Conditions

Conditions	Yield
In benzene at 25℃; for 24h;	73%

: 615-01-0
3-methyl-4-nitroso-phenol

: 2581-34-2
3-methyl-4-nitrophenol

Conditions

Conditions	Yield
With sodium hydroxide; dihydrogen peroxide In water at 25 - 40℃; for 3h;	58%
With nitric acid at 40℃;

: 108-39-4
3-methyl-phenol

A: 700-38-9
2-nitro-5-methylphenol

B: 2581-34-2
3-methyl-4-nitrophenol

C: 4920-77-8
3-methyl-2-nitrophenol

Conditions

Conditions	Yield
With Eu-Mo-modified montmorillonite HKSF; nitric acid In tetrahydrofuran at 20℃; for 12h;	A 25% B 53% C 9%
With Yb-Mo-modified montmorillonite HKSF; nitric acid In tetrahydrofuran at 20℃; for 12h;	A 26% B 52% C 13%
With nitro acetate; silica gel In chloroform at -20 - 20℃; Nitration;	A 50% B 20% C 30%

...Expand

: 13362-34-0
3-methyl-1,4-benzoquinone 4-oxime

: 2581-34-2
3-methyl-4-nitrophenol

Conditions

Conditions	Yield
With sodium hydroxide; dihydrogen peroxide

: 611-05-2
4-nitro-3-methylaniline

: 2581-34-2
3-methyl-4-nitrophenol

Conditions

Conditions	Yield
With sulfuric acid Diazotization.Kochen der Diazoniumsalz-Loesung nach erneutem Zusatz von H2SO4;

: 69745-35-3
2-methyl-4-methoxynitrosobenzene

: 2581-34-2
3-methyl-4-nitrophenol

Conditions

Conditions	Yield
With nitric acid at 40℃;

: 620-52-0
bis(m-cresyl) carbonate

: 2581-34-2
3-methyl-4-nitrophenol

Conditions

Conditions	Yield
With sulfuric acid; nitric acid at 12 - 15℃; zuletzt Behandeln bei 5grad, und Kochen des Reaktionsprodukts mit 10 prozentig. wss. Na2CO3-Loesung;

: 861774-24-5
3-hydroxy-6-nitro-toluene-4-sulfonic acid

: 2581-34-2
3-methyl-4-nitrophenol

Conditions

Conditions	Yield
With hydrogenchloride at 170℃; im Rohr;

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Consensus Reports

4-NITRO-m-CRESOL is reported in EPA TSCA Inventory.

Specification

The 3-Methyl-4-nitrophenol, with the CAS registry number 2581-34-2, is also known as 4-Nitro-3-cresol. It belongs to the product categories of Aromatic Phenols; Phenoles and Thiophenoles. Its EINECS registry number is 219-952-5. This chemical's molecular formula is C₇H₇NO₃ and molecular weight is 153.14. What's more, both its IUPAC name and systematic name are the same which is called 3-Methyl-4-nitrophenol. It should be stored in a cool, dry and well-ventilated place.

Physical properties about 3-Methyl-4-nitrophenol are: (1)ACD/LogP: 2.097; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 22.82; (6)ACD/BCF (pH 7.4): 11.38; (7)ACD/KOC (pH 5.5): 325.33; (8)ACD/KOC (pH 7.4): 162.21; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.05 Å²; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 39.505 cm³; (15)Molar Volume: 115.98 cm³; (16)Polarizability: 15.661×10^-24cm³; (17)Surface Tension: 54.70 dyne/cm; (18)Density: 1.32 g/cm³; (19)Flash Point: 140.047 °C; (20)Enthalpy of Vaporization: 56.705 kJ/mol; (21)Boiling Point: 304.867 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of 3-Methyl-4-nitrophenol: this chemical can be prepared by 3-Methyl-4-nitroso-phenol. This reaction needs reagents H₂O₂, NaOH and solvent H₂O at temperature of 25 - 40 °C. The reaction time is 3 hours. The yield is 58 %.

3-Methyl-4-nitrophenol can be prepared by 3-Methyl-4-nitroso-phenol.

Uses of 3-Methyl-4-nitrophenol: (1) it is used as pharmaceutical intermediates and pesticides; (2) it is used to produce other chemicals. For example, it can react with chloromethyl-benzene to get benzyl-(3-methyl-4-nitro-phenyl)-ether. The reaction occurs with reagent K₂CO₃ and solvent dimethylformamide at temperature of 120 °C. The reaction time is 2 hours. The yield is 93 %.

4-Nitro-m-creso can react with chloromethyl-benzene to get benzyl-(3-methyl-4-nitro-phenyl)-ether.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system. It may cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1c(cc(O)cc1)C
(2) InChI: InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3
(3) InChIKey: PIIZYNQECPTVEO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intracrebral	15mg/kg (15mg/kg)	Pesticide Biochemistry and Physiology. Vol. 8, Pg. 302, 1978.
mouse	LD50	intraperitoneal	90mg/kg (90mg/kg)	Pesticide Biochemistry and Physiology. Vol. 8, Pg. 302, 1978.
rat	LD50	oral	1200mg/kg (1200mg/kg)	Journal of Agricultural and Food Chemistry. Vol. 27, Pg. 1054, 1979.