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| CAS No.: | 99-94-5 |
|---|---|
| Name: | p-Toluic acid |
| Molecular Structure: | |
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|
|
| Formula: | C8H8O2 |
| Molecular Weight: | 136.15 |
| Synonyms: | Crithminic acid;Barium p-toluate;Benzoic acid, 4-methyl-, barium salt;Toluenecarboxylic acid;cadmium(+2) cation; 4-methylbenzoate;4-Methylbenzoic acid;p-Carboxytoluene;Toluate;p-Toluate;Zinc 4-methylbenzoate;p-Methylbenzoic acid;Benzoic acid, 4-methyl-, zinc salt;Barium 4-methylbenzoate;Zinc p-toluate;Benzoic acid, 4-methyl-;4-Toluic acid;Cadmium p-toluate;Benzoic acid, 4-methyl-, cadmium salt;4-methyl benzoic acid;methyl-benzoic acid;p-toluic acid;4-methylbenzoic acid;p-Toluicacid; |
| EINECS: | 202-803-3 |
| Density: | 1.151 g/cm3 |
| Melting Point: | 179 °C |
| Boiling Point: | 275.3 °C at 760 mmHg |
| Flash Point: | 124.7 °C |
| Solubility: | water: <0.1 g/100 mL at 19 °C |
| Appearance: | colourless crystals or white crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 22-24/25 |
| PSA: | 37.30000 |
| LogP: | 1.69320 |
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| Conditions | Yield |
|---|---|
| With oxygen; potassium hydroxide In methanol; water at 50℃; under 760.051 Torr; for 4h; | 100% |
| With oxygen; potassium hydroxide In toluene at 100℃; under 760.051 Torr; for 12h; | 99% |
| With periodic acid; pyridinium chlorochromate In acetonitrile | 98% |
| Conditions | Yield |
|---|---|
| With phosphate-buffered silica gel supported KMnO4 In cyclohexane at 65℃; | 100% |
| With periodic acid; tripropylammonium fluorochromate (VI) In acetonitrile at 0℃; for 1.5h; | 100% |
| With [Cu2C6H4(CHNCH2CH2N(CH2C5H4N)2)2](2+)*2ClO4(1-)=C36H38Cu2N8(ClO4)2; oxygen In acetone at -90.16℃; | 100% |
- 67-56-1
methanol
- 111077-41-9
1-pyrenylmethyl p-toluate
A
- 91385-15-8
methyl 1-pyrenylmethyl ether
B
- 99-94-5
p-Toluic acid
| Conditions | Yield |
|---|---|
| for 0.5h; Irradiation; | A 95% B 100% |
| for 0.5h; Product distribution; Irradiation; recovery of carboxylic acids from their 1-pyrenylmethyl esters; | A 95% B 100% |
| for 2h; Quantum yield; Irradiation; | A n/a B 80% |
| Conditions | Yield |
|---|---|
| With potassium carbonate; palladium diacetate In water; N,N-dimethyl-formamide at 25℃; under 760 Torr; for 4h; | 100% |
| With potassium hydroxide; amphiphilic resin-supported phosphine-palladium; water at 25℃; under 760 Torr; for 12h; Product distribution; Further Variations:; Reagents; hydroxycarbonylation; | 100% |
| With dichloro bis(acetonitrile) palladium(II); sodium dodecyl-sulfate; potassium carbonate In water; toluene; butan-1-ol at 50℃; under 760 Torr; for 4h; | 92% |
- 99-94-5
p-Toluic acid
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran Product distribution; | 100% |
- 74260-32-5
p-methylbenzyltri-n-butyl-stannane
- 99-94-5
p-Toluic acid
| Conditions | Yield |
|---|---|
| With C2H2Cl2F3O2V; oxygen In tert-butyl alcohol at 50℃; for 36h; | 100% |
- 3235-02-7, 3717-15-5, 3717-16-6, 140461-26-3, 140461-27-4
p-methylbenzaldehyde oxime
- 99-94-5
p-Toluic acid
| Conditions | Yield |
|---|---|
| With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide In tetrahydrofuran for 42h; Heating; | 100% |
| With [hydroxy(tosyloxy)iodo]benzene; water In dimethyl sulfoxide at 20℃; for 24h; | 82% |
| Conditions | Yield |
|---|---|
| (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,4-dioxane for 2h; Heating; | 100% |
- 99-94-5
p-Toluic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 85℃; for 12h; | 100% |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; water at 20℃; for 10h; Inert atmosphere; | 99% |
| With N-hydroxy-tetrahydrophthalimide; oxygen; nitric acid at 50℃; under 750.075 - 1500.15 Torr; for 25h; Autoclave; Green chemistry; | 91.16% |
| With MoO(O2)(8-quinolinolate)2; dihydrogen peroxide In acetonitrile for 6h; Oxidation; Heating; | 88% |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The p-Toluic acid, with the CAS registry number 99-94-5. It belongs to the product categories of 4-Methylbenzoic acid; p-Toluylic acid; Crithminic acid; Toluenecarboxylic acid.Its EINECS number is 202-803-3. This chemical's molecular formula is C8H8O2 and molecular weight is 136.15. What's more,Its systematic name is p-Toluic acid.It is colourless crystals or white crystalline powder,insoluble in water.It is harmful if swallowed .When you use it ,do not breathe dust and avoid contact with skin and eyes.When the p-Toluic acid fine dust dispensed in air in sufficient concentrations, and in the presence of an ignition source is a potential dust explosion hazard.
Physical properties about p-Toluic acid are:
(1)ACD/LogP: 1.996; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): -0.79; (5)ACD/BCF (pH 5.5): 1.36; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 20.32; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.556; (13)Molar Refractivity: 38.008 cm3; (14)Molar Volume: 118.238 cm3; (15)Surface Tension: 45.4770011901855 dyne/cm; (16)Density: 1.151 g/cm3; (17)Flash Point: 124.7 °C; (18)Enthalpy of Vaporization: 54.273 kJ/mol; (19)Boiling Point: 275.349 °C at 760 mmHg; (20)Vapour Pressure: 0.0020000000949949 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:Cc1ccc(cc1)C(=O)O;
(2)Std. InChI:InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10);
(3)Std. InChIKey:LPNBBFKOUUSUDB-UHFFFAOYSA-N.
The toxicity data of p-Toluic acid as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 916mg/kg (916mg/kg) | CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 1893, 1978. |
| mouse | LD50 | oral | 2340mg/kg (2340mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE | Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 1893, 1978. |
| rat | LD50 | intraperitoneal | 874mg/kg (874mg/kg) | CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 1893, 1978. |