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1,3-Dimethylbenzene

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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 Molecular Structure of 108-38-3 (1,3-Dimethylbenzene) Hazard Symbols HarmfulXn,ToxicT,FlammableF
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
ConditionsYield
With sodium hypophosphite; palladium on activated charcoal In water; benzene for 2.5h; Heating;A 100%
B n/a
620-19-9

1-chloromethyl-3-methyl-benzene

108-38-3

m-xylene

Conditions
ConditionsYield
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;
587-03-1

3-methylbenzyl alcohol

108-38-3

m-xylene

Conditions
ConditionsYield
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.
3101-50-6

1-methyl-3-methylene-cyclohexane

108-38-3

m-xylene

Conditions
ConditionsYield
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
ConditionsYield
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

108-38-3

m-xylene

Conditions
ConditionsYield
With silver(I) acetate; potassium carbonate In N,N-dimethyl acetamide at 140℃;94%
111-26-2

hexan-1-amine

556-96-7

5-bromo-1,3-xylene

A

108-38-3

m-xylene

B

N-n-hexyl-3,5-dimethylbenzenamine

C

Bis-(3,5-dimethyl-phenyl)-hexyl-amine

Conditions
ConditionsYield
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;
4214-28-2

1-iodo-2,4-dimethylbenzene

108-38-3

m-xylene

Conditions
ConditionsYield
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
ConditionsYield
In tetrahydrofuran; Dimethyl ether at -135℃;A 84%
B 13%
576-22-7

2-Bromo-m-xylene

25015-63-8

4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane

A

108-38-3

m-xylene

B

2-(2,6-bismethylphenyl)-4,4,5,5-tetramethyl[1,3,2]dioxaborolane

Conditions
ConditionsYield
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

Community Right-To-Know List. Reported in EPA TSCA Inventory.

1,3-Dimethylbenzene Standards and Recommendations

OSHA PEL: TWA 100 ppm; STEL 150 ppm
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%.
1,3-Dimethylbenzene  is used to produce 2,4,4'-trimethyl-benzophenone by reaction with 4-methyl-benzoyl chloride.

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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