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Cas Database |
| Name |
1,3-Dimethylbenzene |
EINECS | 203-576-3 |
| CAS No. | 108-38-3 | Density | 0.87 g/cm3 |
| PSA | 0.00000 | LogP | 2.30340 |
| Solubility | Insoluble in water, soluble in alcohol and ether | Melting Point |
-48 °C |
| Formula | C8H10 | Boiling Point | 140.567 °C at 760 mmHg |
| Molecular Weight | 106.167 | Flash Point | 25 °C |
| Transport Information | UN 1307 3/PG 3 | Appearance | Colorless transparent liquid |
| Safety | 25-45-36/37-16-7 | Risk Codes | 10-20/21-38-39/23/24/25-23/24/25-11-36/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn, T, F
|
| Synonyms |
m-Xylene(8CI);1,3-Xylene;3-Methyltoluene;NSC 61769;m-Dimethylbenzene;m-Methyltoluene;m-xylol;M-Xylene;1,3-Dimethylbenzene; |
Article Data | 486 |
1,3-Dimethylbenzene Synthetic route
- 132636-71-6
3-(3,5-Dimethyl-phenoxy)-benzo[d]isothiazole 1,1-dioxide
A
- 108-38-3
m-xylene
B
- 81-07-2
saccharin
| Conditions | Yield |
|---|---|
| With sodium hypophosphite; palladium on activated charcoal In water; benzene for 2.5h; Heating; | A 100% B n/a |
| Conditions | Yield |
|---|---|
| With palladium dichloride In methanol at 40℃; for 1h; Green chemistry; chemoselective reaction; | 99% |
| With Perbenzoic acid; tri-n-butyl-tin hydride In benzene at 90℃; for 12h; Mechanism; in the presence of α-chlorotoluene (competitor), relative reactivity; |
| Conditions | Yield |
|---|---|
| With palladium dichloride In methanol at 40℃; for 18h; Inert atmosphere; Green chemistry; chemoselective reaction; | 99% |
| With 2,4,6-trimethyl-pyridine; 4,4'-dimethoxyphenyl disulfide; iridium(lll) bis[2-(2,4-difluorophenyl)-5-methylpyridine-N,C20]-4,40-di-tert-butyl-2,20-bipyridine hexafluorophosphate; triphenylphosphine In toluene for 24h; Irradiation; | 68 %Chromat. |
| Conditions | Yield |
|---|---|
| With n-butyllithium; potassium 2-methylbutan-2-olate Mechanism; 1) r.t., 16 h, 2) reflux, 6 h; further reagent: D2O; | 96% |
- 100379-00-8
2,6-dimethylbenzene boronic acid
- 108-38-3
m-xylene
| Conditions | Yield |
|---|---|
| With water at 20℃; for 48h; | 96% |
| With potassium methanolate In methanol at 120℃; for 12h; Catalytic behavior; Solvent; Sealed tube; Green chemistry; | 67 %Chromat. |
- 499-06-9
3,5-dimethylbenzoic acid
- 1552-94-9, 28010-12-0, 28010-13-1, 38446-98-9, 54352-97-5
5-phenyl-2,4-pentadienoic acid
- 108-38-3
m-xylene
| Conditions | Yield |
|---|---|
| With silver(I) acetate; potassium carbonate In N,N-dimethyl acetamide at 140℃; | 94% |
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); (S)-(1,1'-binaphthalene)-2,2'-diylbis(diphenylphosphine); sodium t-butanolate In toluene at 80℃; for 2h; Arylation; | A n/a B 88% C n/a |
| With 1,1'-bis-(diphenylphosphino)ferrocene; tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate In toluene at 80℃; for 3h; Arylation; |
| Conditions | Yield |
|---|---|
| With formaldehyd; palladium diacetate; caesium carbonate In dimethyl sulfoxide at 80℃; for 12h; | 85% |
- 7452-79-1
ethyl 2-methylbutyrate
- 201230-82-2
carbon monoxide
- 63509-96-6
2,6-xylyllithium
A
- 91873-92-6
1-(2,6-Dimethyl-phenyl)-3-methyl-pentane-1,2-dione
B
- 108-38-3
m-xylene
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; Dimethyl ether at -135℃; | A 84% B 13% |
| Conditions | Yield |
|---|---|
| With triethylamine; bis(dibenzylideneacetone)-palladium(0) In 1,4-dioxane at 100℃; for 6h; | A n/a B 82% |
1,3-Dimethylbenzene Chemical Properties
.
1,3-Dimethylbenzene Consensus Reports
1,3-Dimethylbenzene Standards and Recommendations
ACGIH TLV: TWA 100 ppm; STEL 150 ppm; BEI: methyl hippuric acids in urine at end of shift 1.5 g/g creatinine; Not Classifiable as a Human Carcinogen
NIOSH REL: (Xylene) TWA 100 ppm; CL 200 ppm/10M
DOT Classification: 3; Label: Flammable Liquid
1,3-Dimethylbenzene Specification
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 BEHAVIORAL: IRRITABILITY | 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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