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CAS No.: | 2581-34-2 |
---|---|
Name: | 3-Methyl-4-nitrophenol |
Article Data: | 77 |
Molecular Structure: | |
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 |
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% |
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% |
danishefsky's diene
((Z)-1-Nitro-prop-1-ene-2-sulfinyl)-benzene
3-methyl-4-nitrophenol
Conditions | Yield |
---|---|
In benzene at 25℃; for 24h; | 73% |
Conditions | Yield |
---|---|
With sodium hydroxide; dihydrogen peroxide In water at 25 - 40℃; for 3h; | 58% |
With nitric acid at 40℃; |
3-methyl-phenol
A
2-nitro-5-methylphenol
B
3-methyl-4-nitrophenol
C
3-methyl-2-nitrophenol
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% |
3-methyl-1,4-benzoquinone 4-oxime
3-methyl-4-nitrophenol
Conditions | Yield |
---|---|
With sodium hydroxide; dihydrogen peroxide |
Conditions | Yield |
---|---|
With sulfuric acid Diazotization.Kochen der Diazoniumsalz-Loesung nach erneutem Zusatz von H2SO4; |
2-methyl-4-methoxynitrosobenzene
3-methyl-4-nitrophenol
Conditions | Yield |
---|---|
With nitric acid at 40℃; |
Conditions | Yield |
---|---|
With sulfuric acid; nitric acid at 12 - 15℃; zuletzt Behandeln bei 5grad, und Kochen des Reaktionsprodukts mit 10 prozentig. wss. Na2CO3-Loesung; |
3-hydroxy-6-nitro-toluene-4-sulfonic acid
3-methyl-4-nitrophenol
Conditions | Yield |
---|---|
With hydrogenchloride at 170℃; im Rohr; |
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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: 15.661×10-24 cm3; (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 %.
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 %.
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) | Effect | 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. |