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| CAS No.: | 1975-51-5 |
|---|---|
| Name: | 2-Methyl-4-nitrobenzoic acid |
| Article Data: | 24 |
| Molecular Structure: | |
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|
|
| Formula: | C8H7NO4 |
| Molecular Weight: | 181.148 |
| Synonyms: | o-Toluicacid, 4-nitro- (6CI,7CI,8CI);4-Nitro-2-methylbenzoic acid;4-Nitro-o-toluic acid;NSC 227948; |
| EINECS: | 217-828-5 |
| Density: | 1.392 g/cm3 |
| Melting Point: | 150-154 °C(lit.) |
| Boiling Point: | 369.3 °C at 760 mmHg |
| Flash Point: | 167.6 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-43 |
| Safety: | 37/39 |
| PSA: | 83.12000 |
| LogP: | 2.12460 |
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- 211914-50-0N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride
- 240444-70-62,3,5,6-Tetrafluor-4-(methoxymethyl)benzyl-2,2-dimethyl-3-(prop-1-en-1-yl)cyclopropancarboxylat
| Conditions | Yield |
|---|---|
| With N-hydroxyphthalimide; cobalt(II) chloride hexahydrate; nitric acid; manganese (II) acetate tetrahydrate under 760.051 Torr; for 12h; Reagent/catalyst; Concentration; Reflux; | 72% |
| With oxygen; sodium hydroxide In methanol; water at 65℃; under 13501.4 Torr; for 24h; Solvent; Temperature; Concentration; Autoclave; | 62% |
| With oxygen; sodium hydroxide In ethanol; water at 60℃; under 7500.75 - 13501.4 Torr; for 24h; Solvent; Green chemistry; chemoselective reaction; | 58% |
| With manganese(IV) oxide; nitric acid for 1h; Time; |
- 99584-16-4
2-methyl-4-nitro-benzoic acid amide
- 1975-51-5
2-methyl-4-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water for 20h; Heating / reflux; | 89.5% |
| With hydrogenchloride for 20h; Hydrolysis; Heating; | 88% |
| With sulfuric acid; sodium nitrite |
- 89001-53-6
2-cyano-5-nitrotoluene
- 1975-51-5
2-methyl-4-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; dihydrogen peroxide In water Heating; | 83% |
| With hydrogenchloride; acetic acid at 165℃; | |
| With sodium hydroxide |
| Conditions | Yield |
|---|---|
| With potassium carbonate In diethyl ether; hexane; water; pyrographite; ethyl acetate; N,N-dimethyl-formamide | |
| With potassium carbonate In diethyl ether; hexane; water; pyrographite; ethyl acetate; N,N-dimethyl-formamide | |
| With potassium carbonate In diethyl ether; hexane; water; pyrographite; ethyl acetate; N,N-dimethyl-formamide |
- 1975-51-5
2-methyl-4-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-methyl-4-nitrobenzeneacetamide With sodium hypochlorite; potassium permanganate at 80℃; for 0.666667h; Stage #2: With hydrogenchloride for 2h; Temperature; |
| Conditions | Yield |
|---|---|
| With Streptomyces thioluteus para-aminobenzoate N-oxygenase |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: aq. HCl; NaNO2 / 0 - 5 °C 1.2: 81 percent / KCN / ethyl acetate / 20 °C 2.1: 98 percent / 80 percent aq. H2SO4 / 1.25 h / 100 °C 3.1: 88 percent / 6 N aq. HCl / 20 h / Heating View Scheme | |
| Multi-step reaction with 3 steps 1.1: 1 h / 60 °C 1.2: 2 h / 60 °C 2.1: dihydrogen peroxide; sodium perborate / 2 h / 300 °C / 22502.3 Torr 2.2: 0.83 h / 70 °C 3.1: potassium permanganate; sodium hypochlorite / 0.67 h / 80 °C 3.2: 2 h View Scheme |
- 1975-51-5
2-methyl-4-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sulfuric acid at 120℃; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: nitric acid; sulfuric acid / toluene / 1.25 h / 20 - 65 °C 2.1: tin(ll) chloride; iron; acetic acid / 0.5 h / 85 °C 2.2: 0.83 h 3.1: 1 h / 60 °C 3.2: 2 h / 60 °C 4.1: dihydrogen peroxide; sodium perborate / 2 h / 300 °C / 22502.3 Torr 4.2: 0.83 h / 70 °C 5.1: potassium permanganate; sodium hypochlorite / 0.67 h / 80 °C 5.2: 2 h View Scheme |
- 22162-16-9
2-methyl-4-nitrobenzylpyridinium bromide
- 1975-51-5
2-methyl-4-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; bromine |
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Specification
The IUPAC name of this chemical is 2-methyl-4-nitrobenzoic acid. With the CAS registry number 1975-51-5, it is also named as Benzoic acid, 2-methyl-4-nitro-. The product's categories are Carboxylic Acids; Phenyls & Phenyl-Het; C8; Carbonyl Compounds. It is stable under normal temperature and pressure. Additionally, this chemical should be stored at normal temperature and in the cool and ventilate place.
The other characteristics of 2-Methyl-4-nitrobenzoic acid can be summarized as: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.1; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.59; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 44.55 cm3; (14)Molar Volume: 130 cm3; (15)Polarizability: 17.66×10-24 cm3; (16)Surface Tension: 60.3 dyne/cm; (17)Enthalpy of Vaporization: 64.99 kJ/mol; (18)Vapour Pressure: 4.19E-06 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 181.037508; (21)MonoIsotopic Mass: 181.037508; (22)Topological Polar Surface Area: 83.1; (23)Complexity: 223.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. And it may cause sensitization by skin contact. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1ccc(cc1C)[N+]([O-])=O
2. InChI:InChI=1/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
3. InChIKey:XXXOBNJIIZQSPT-UHFFFAOYAW