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2-Methyl-4-nitrobenzoic acid

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Name

2-Methyl-4-nitrobenzoic acid

EINECS 217-828-5
CAS No. 1975-51-5 Density 1.392 g/cm3
PSA 83.12000 LogP 2.12460
Solubility N/A Melting Point 150-154 °C(lit.)
Formula C8H7NO4 Boiling Point 369.3 °C at 760 mmHg
Molecular Weight 181.148 Flash Point 167.6 °C
Transport Information N/A Appearance N/A
Safety 37/39 Risk Codes 22-43
Molecular Structure Molecular Structure of 1975-51-5 (2-Methyl-4-nitrobenzoic acid) Hazard Symbols HarmfulXn
Synonyms

o-Toluicacid, 4-nitro- (6CI,7CI,8CI);4-Nitro-2-methylbenzoic acid;4-Nitro-o-toluic acid;NSC 227948;

Article Data 24

2-Methyl-4-nitrobenzoic acid Synthetic route

99-51-4

4-nitro-o-xylene

1975-51-5

2-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With sodium hydroxide; dihydrogen peroxide In water Heating;83%
With hydrogenchloride; acetic acid at 165℃;
With sodium hydroxide
palladium(II) dichloride bis(triphenylphosphine)

palladium(II) dichloride bis(triphenylphosphine)

6277-17-4

2-iodo-3-nitrotoluene

1975-51-5

2-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
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

2-methyl-4-nitrobenzeneacetamide

1975-51-5

2-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
Stage #1: 2-methyl-4-nitrobenzeneacetamide With sodium hypochlorite; potassium permanganate at 80℃; for 0.666667h;
Stage #2: With hydrogenchloride for 2h; Temperature;
2486-75-1

4-amino-2-methylbenzoic acid

1975-51-5

2-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With Streptomyces thioluteus para-aminobenzoate N-oxygenase
99-52-5

2-methyl-4-nitro-benzenamine

1975-51-5

2-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
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
1-<2-methyl-4-nitro-phenyl>-propane-1,2-dione-1-oxime

1-<2-methyl-4-nitro-phenyl>-propane-1,2-dione-1-oxime

1975-51-5

2-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With hydrogenchloride; sulfuric acid at 120℃;
108-88-3

toluene

1975-51-5

2-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
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
ConditionsYield
With sodium hydroxide; bromine

2-Methyl-4-nitrobenzoic acid 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

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