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p-Toluic acid

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p-Toluic acid

EINECS 202-803-3
CAS No. 99-94-5 Density 1.151 g/cm3
Solubility water: <0.1 g/100 mL at 19 °C Melting Point 179 °C
Formula C8H8O2 Boiling Point 275.3 °C at 760 mmHg
Molecular Weight 136.16 Flash Point 124.7 °C
Transport Information Appearance colourless crystals or white crystalline powder
Safety 22-24/25 Risk Codes 22
Molecular Structure Molecular Structure of 99-94-5 (p-Toluic acid) Hazard Symbols HarmfulXn
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;

 

p-Toluic acid Consensus Reports

Reported in EPA TSCA Inventory.

p-Toluic acid 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.

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