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2-Nitro-4-methylsulfonylbenzoic acid

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Name

2-Nitro-4-methylsulfonylbenzoic acid

EINECS 601-017-1
CAS No. 110964-79-9 Density 1.576 g/cm3
PSA 125.64000 LogP 2.30050
Solubility N/A Melting Point 211-212 ºC
Formula C8H7NO6S Boiling Point 497.8 ºC at 760 mmHg
Molecular Weight 245.213 Flash Point 254.9 ºC
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 110964-79-9 (2-Nitro-4-methylsulfonylbenzoic acid) Hazard Symbols IrritantXi
Synonyms

2-Nitro-4-(methylsulfonyl)benzoic acid;4-Methylsulfonyl-2-nitrobenzoic acid;

Article Data 38

2-Nitro-4-methylsulfonylbenzoic acid Synthetic route

2-nitro-4-methylsulfonyl benzoic acid dicyclohexyl amine salt

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
With potassium hydroxide In water pH=13; Reagent/catalyst;98.45%
With potassium hydroxide In water pH=3 - 13;44.1 g
1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
With sulfuric acid; oxygen; nitric acid; vanadia at 140℃; for 11h; Temperature;98%
With sulfuric acid; oxygen; nitric acid; vanadia at 138 - 140℃; under 37.5038 Torr; Catalytic behavior; Temperature; Autoclave;96.7%
With oxygen; nitric acid; acetic acid; 2,6-dihydroxypyrrolo[3,4-f]isoindolo-1,3,5,7(2H,6H)tetrone at 150℃; under 37503.8 Torr; for 5h; Catalytic behavior; Reagent/catalyst; Temperature; Pressure; Autoclave;94.9%
3185-99-7

Methyl p-tolyl sulfone

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
Stage #1: Methyl p-tolyl sulfone With nitric acid In dichloromethane at 10℃; Large scale;
Stage #2: With vanadium(V) oxide; sulfuric acid at 140℃; Large scale;
98%
Stage #1: Methyl p-tolyl sulfone With sulfuric acid for 4.5h; Large scale;
Stage #2: With nitric acid; vanadia In water at 142 - 145℃; for 38.5h; Time; Large scale;
90.2%
Stage #1: Methyl p-tolyl sulfone With sulfuric acid; nitric acid In water for 6.1h; Heating; Industrial scale;
Stage #2: With boron nitride; vanadia In water at 142 - 146℃; for 29h; Temperature; Industrial scale;
90.77%

2-nitro-4-methylsulfonyl benzoic acid n-hexylamine salt

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
With potassium hydroxide In water pH=13; Reagent/catalyst;98%
With potassium hydroxide In water pH=3 - 13;86.2 g

methyl 2-cyano-2-(4-(methylsulfonyl)-2-nitrophenyl)acetate

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
With dihydrogen peroxide; potassium hydroxide In water at 40℃; for 2h;97%

2-nitro-4-methylsulfonyl benzoic acid n-propylamine salt

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
With potassium carbonate96.5%
With potassium carbonate In water Heating; Further stages;84.9 g

4-(methylsulfonyl)-2-nitrobenzonitrile

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
With sulfuric acid; acetic acid In water at 100℃; for 6h;93%
1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

64-19-7

acetic acid

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
With 1,1,2,2-tetrabromoethane; cobalt(II) acetate; manganese(III) triacetate dihydrate In water at 210℃; under 22801.5 Torr; for 3h; Reagent/catalyst; Solvent; Temperature; Pressure; Reflux;92%

diethyl 2-nitro-4-methanesulfonylphenylmalonate

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
With dihydrogen peroxide; sodium hydroxide In N,N-dimethyl-formamide at 80℃; for 2h;88%

2-nitro-4-methylsulfonyl benzoic acid triethylamine salt

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
With calcium hydroxide In water pH=12 - 13;87.9%
With calcium hydroxide pH=12 - 13;18.7 g

2-Nitro-4-methylsulfonylbenzoic acid Specification

The Benzoicacid, 4-(methylsulfonyl)-2-nitro-, with the CAS registry number 110964-79-9, has the IUPAC name of 4-methylsulfonyl-2-nitrobenzoic acid.

The physical properties of this chemical are as follows: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.49; (4)ACD/LogD (pH 7.4): -2.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 114.64; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 52.5 cm3; (15)Molar Volume: 155.5 cm3; (16)Polarizability: 20.81×10-24 cm3; (17)Surface Tension: 64.4 dyne/cm; (18)Density: 1.576 g/cm3; (19)Flash Point: 254.9 °C; (20)Enthalpy of Vaporization: 80.65 kJ/mol; (21)Boiling Point: 497.8 °C at 760 mmHg; (22)Vapour Pressure: 9.97E-11 mmHg at 25°C; (23)Exact Mass: 244.999408; (24)MonoIsotopic Mass: 244.999408; (25)Topological Polar Surface Area: 126; (26)Heavy Atom Count: 16; (27)Complexity: 392.

When you are dealing with this chemical, you should be much more cautious. For being a kind of irritant chemical, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
(3)InChIKey: QNOUABMNRMROSL-UHFFFAOYSA-N 

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