|CAS No.||108-38-3||Density||0.87 g/cm3|
|Solubility||Insoluble in water, soluble in alcohol and ether||Melting Point||
|Formula||C8H10||Boiling Point||140.567 °C at 760 mmHg|
|Molecular Weight||106.17||Flash Point||25 °C|
|Transport Information||UN 1307 3/PG 3||Appearance||Colorless transparent liquid|
|Molecular Structure||Hazard Symbols||Xn,T,F|
The 1,3-Dimethylbenzene with CAS registry number of 108-38-3 is also known as 1,3-Dimethylbenzene. The IUPAC name is 1,3-Xylene. It belongs to product categories of Analytical Chemistry; Standard Solution of Volatile Organic Compounds for Water & Soil Analysis; Standard Solutions (VOC). Its EINECS registry number is 203-576-3. In addition, the formula is C8H10 and the molecular weight is 106.17. This chemical is a colorless transparent liquid and should be stored in cool, dry room away from fire and oxidizing agents.
Physical properties about 1,3-Dimethylbenzene are:
(1)ACD/LogP: 3.27; (2)ACD/LogD (pH 5.5): 3.271; (3)ACD/LogD (pH 7.4): 3.271; (4)ACD/BCF (pH 5.5): 180.187; (5)ACD/BCF (pH 7.4): 180.187; (6)ACD/KOC (pH 5.5): 1433.027; (7)ACD/KOC (pH 7.4): 1433.027; (8)Index of Refraction: 1.5; (9)Molar Refractivity: 35.903 cm3; (10)Molar Volume: 121.984 cm3; (11)Polarizability: 14.233×10-24cm3; (12)Surface Tension: 28.791 dyne/cm; (13)Density: 0.87 g/cm3; (14)Flash Point: 25 °C; (15)Enthalpy of Vaporization: 35.66 kJ/mol; (16)Boiling Point: 140.567 °C at 760 mmHg; (17)Vapour Pressure: 7.613 mmHg at 25 °C.
Preparation of 1,3-Dimethylbenzene :
It can be prepared by sulfonated hydrolysis. Firstly, mixed xylene is distillated. Then the fraction of 130-140 °C is collected and sulfonated with sulfuric acid at the temperature of 80-90 °C for 3.5 hours. At last, the product is obtained by collecting fraction of 140-150 °C after hydrolysis and distillation.
Uses of 1,3-Dimethylbenzene :
It can be used for the production of isophthalic acid, methyl benzoate, isophthaloyl nitrile, and also can be used as raw material of pharmaceutical, dye, spice and color film purity. It is used to produce 2,4,4'-trimethyl-benzophenone by reaction with 4-methyl-benzoyl chloride. The reaction needs reagent AlCl3 and solvent CH2Cl2. The yield is about 66%.
Safety Information of 1,3-Dimethylbenzene:
When you are using 1,3-Dimethylbenzene, please be cautious about it. As a chemical, it is irritating to eyes and skin. It has danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. Besides, it is highly flammable. During using it, wear suitable protective clothing and gloves. Keep container tightly closed and away from sources of ignition. Avoid contact with eyes. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1=CC(=CC=C1)C
2. InChI: InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
3. InChIKey: IVSZLXZYQVIEFR-UHFFFAOYSA-N
The toxicity data of 1,3-Dimethylbenzene is as follows:
|Organism||Test Type||Route||Reported Dose (Normalized Dose)||Effect||Source|
|mammal (species unspecified)||LDLo||intraperitoneal||2gm/kg (2000mg/kg)||Journal of Pathology and Bacteriology. Vol. 46, Pg. 95, 1938.|
|mammal (species unspecified)||LDLo||subcutaneous||5gm/kg (5000mg/kg)||Journal of Pathology and Bacteriology. Vol. 46, Pg. 95, 1938.|
|man||TCLo||inhalation||424mg/m3/6H/6 (424mg/m3)||BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)||Toxicology Letters. Vol. 1000(Sp,|
|man||TCLo||inhalation||870mg/m3/4H-I (870mg/m3)||BEHAVIORAL: ATAXIA |
|Archives of Toxicology, Supplement. Vol. 7, Pg. 412, 1984.|
|mouse||LCLo||inhalation||2010ppm/24H (2010ppm)||Journal of Pathology and Bacteriology. Vol. 46, Pg. 95, 1938.|
|mouse||LD50||intraperitoneal||2003uL/kg (2.003mL/kg)||Archives of Toxicology. Vol. 58, Pg. 106, 1985.|
|rabbit||LD50||skin||14100uL/kg (14.1mL/kg)||American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.|
|rat||LCLo||inhalation||8000ppm/4H (8000ppm)||American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.|
|rat||LD50||oral||5gm/kg (5000mg/kg)||Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 22, Pg. 883, 1980.|
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