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| CAS No.: | 499-06-9 |
|---|---|
| Name: | 3,5-Dimethylbenzoic acid |
| Molecular Structure: | |
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| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | Mesitylenic acid;3, 5-Dimethylbenzoic acid;Benzoic acid, 3,5-dimethyl-;3,5-dimethylbenzoate;Benzoic acid,3,5-dimethyl-;4-09-00-01806 (Beilstein Handbook Reference); |
| EINECS: | 207-876-5 |
| Density: | 1.116 g/cm3 |
| Melting Point: | 169-171 °C(lit.) |
| Boiling Point: | 277.9 °C at 760 mmHg |
| Flash Point: | 128.2 °C |
| Solubility: | Soluble in methanol. (1 g/10 mL). Slightly soluble in water. |
| Appearance: | white to light yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 2.00160 |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; RuIII-Montmorillonite K10 In acetonitrile for 4h; Heating; | 94% |
| With 2-Picolinic acid; sodium tetrahydroborate; bismuth(III) oxide; tert.-butylhydroperoxide In pyridine; water; acetic acid at 110℃; for 16h; | 78% |
| Stage #1: 1,3,5-trimethyl-benzene With tert.-butylhydroperoxide; sodium hydroxide; tungsten(VI) oxide In water at 80℃; for 10h; Stage #2: With hydrogenchloride In water | 72% |
| Conditions | Yield |
|---|---|
| With water; palladium diacetate; potassium carbonate at 20℃; under 760.051 Torr; for 10h; | 94% |
| With 4,4’‐bis(trimethylammoniummethyl)‐2,2’‐bipyridine; bis-triphenylphosphine-palladium(II) chloride; water; sodium carbonate In water at 100℃; under 7600.51 Torr; for 24h; Catalytic behavior; Autoclave; | 85% |
3,5-dimethylbenzoic acid
| Conditions | Yield |
|---|---|
| With Selectfluor at 150℃; for 0.166667h; Microwave irradiation; | 93% |
| With methanol; trimethylsilyl bromide at 20℃; for 4h; chemoselective reaction; | 90% |
| Conditions | Yield |
|---|---|
| With manganese; bis(triphenylphosphine)nickel(II) chloride; 2.9-dimethyl-1,10-phenanthroline In N,N-dimethyl-formamide at 20℃; under 760.051 Torr; for 20h; Schlenk technique; Inert atmosphere; Glovebox; | 92% |
1-(3,5-dimethylphenyl)butane-1,3-dione
3,5-dimethylbenzoic acid
| Conditions | Yield |
|---|---|
| With oxygen; sodium hydrogencarbonate In acetonitrile for 4h; Molecular sieve; Irradiation; | 89% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 20 - 75℃; for 20h; | 87% |
| With oxygen; dibromobis(pyridine)cobalt(II) In acetic acid at 75℃; Product distribution; Rate constant; other cobalt bromide catalysts, other solvent; |
| Conditions | Yield |
|---|---|
| With 3,4-benzo-1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene; cesium fluoride In N,N-dimethyl-formamide at 0 - 20℃; under 760.051 Torr; for 2h; | 87% |
| With copper(l) iodide; diethylzinc; N,N`-dimethylethylenediamine In dimethyl sulfoxide at 25℃; under 760.051 Torr; | 80% |
| Conditions | Yield |
|---|---|
| With manganese; 2,9-dibutyl-4,7-dimethyl-1,10-phenanthroline; tetraethylammonium iodide; lithium acetate; cobalt(II) bromide In N,N-dimethyl acetamide at 100℃; under 760.051 Torr; for 12h; Inert atmosphere; Schlenk technique; | 84% |
| Conditions | Yield |
|---|---|
| With manganese; 2.9-dimethyl-1,10-phenanthroline; lithium acetate; cobalt(II) bromide In N,N-dimethyl acetamide at 20℃; under 760.051 Torr; for 12h; Inert atmosphere; Schlenk technique; | 83% |
1,3,5-trimethyl-benzene
A
3,5-dimethylbenzoic acid
B
benzene-1,3,5-tricarboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: 1,3,5-trimethyl-benzene With C96H72Cr2N8O; C36H24CuN8; 2-hydroxy-6-nitro-1H-isoindole-1,3-dione at 120℃; under 3750.38 Torr; for 3h; Stage #2: With acetic acid at 180℃; under 7500.75 Torr; for 2.5h; Stage #3: With acetic acid at 235℃; under 18001.8 Torr; for 1.8h; Reagent/catalyst; Temperature; Pressure; Overall yield = 96.8 %; | A 14.4% B 82.4% |
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The Mesitylenic acid is an organic compound with the formula C9H10O2. The IUPAC name of this chemical is 3,5-dimethylbenzoic acid. With the CAS registry number 499-06-9, it is also named as Benzoic acid, 3,5-dimethyl-. The product's categories are Carboxylicacid; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Besides, it is a white to light yellow crystalline powder, which should be stored in a closed ventilated and dry place. It is used in organic synthesis, also used as an intermediate for pharmaceuticals and pesticides such as tebufenozide, methoxyfenozide.
Physical properties about Mesitylenic acid are: (1)ACD/LogP: 2.82; (2)ACD/LogD (pH 5.5): 1.63; (3)ACD/LogD (pH 7.4): 0.01; (4)ACD/BCF (pH 5.5): 5.33; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 53.14; (7)ACD/KOC (pH 7.4): 1.28; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.549; (13)Molar Refractivity: 42.83 cm3; (14)Molar Volume: 134.5 cm3; (15)Polarizability: 16.98×10-24cm3; (16)Surface Tension: 43.1 dyne/cm; (17)Density: 1.116 g/cm3; (18)Flash Point: 128.2 °C; (19)Enthalpy of Vaporization: 54.56 kJ/mol; (20)Boiling Point: 277.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00211 mmHg at 25°C.
Preparation: this chemical can be prepared by 1,3,5-trimethyl-benzene. This reaction will need reagent diluted nitric acid.
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Uses of Mesitylenic acid: it can be used to produce 3,5-dimethyl-benzoyl chloride. This reaction is a kind of Chlorination. It will need reagent (COCl)2, DMF and solvent CH2Cl2.
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When you are using this chemical, please be cautious about it as the following:
Tthis chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(cc(c1)C)C
(2)InChI: InChI=1/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
(3)InChIKey: UMVOQQDNEYOJOK-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
(5)Std. InChIKey: UMVOQQDNEYOJOK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 750mg/kg (750mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |
