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Toluene

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Name Toluene EINECS 203-625-9
CAS No. 108-88-3 Density 0.872 g/cm3
Solubility Insoluble in water, miscible with benzene, alcohol, ether and other organic solvents Melting Point -95 °C
Formula C7H8 Boiling Point 110.602 °C at 760 mmHg
Molecular Weight 92.14 Flash Point 10 °C
Transport Information UN 1294 3/PG 2 Appearance Colourless liquid with a benzene-like odour
Safety 36/37-46-62-45 Risk Codes 11-38-48/20-63-65-67-39/23/24/25-23/24/25
Molecular Structure Molecular Structure of 108-88-3 (Toluene) Hazard Symbols FlammableF,HarmfulXn,ToxicT
Synonyms

1-Methylbenzene;Antisal 1a;CP 25;CP 25 (solvent);Methacide;Methylbenzene;Methylbenzol;NSC 406333;Phenylmethane;Toluol;Toluene(8CI);

 

History

The name Toluene (CAS NO.108-88-3) was derived from the older name toluol, which refers to tolu balsam, an aromatic extract from the tropical Colombian tree Myroxylon balsamum, from which it was first isolated. It was originally named by J?ns Jakob Berzelius.

Consensus Reports

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

Standards and Recommendations

OSHA PEL: TWA 100 ppm; STEL 150 ppm
ACGIH TLV: TWA 50 ppm (skin); Not Classifiable as a Human Carcinogen; BEI: 1.6 g/g creatinine of hippuric acid in urine at end of shift; 0.05 mg/L toluene in venous blood prior to last shift of workweek; BEI: BEI: 0.05 mg/L toluene in venous blood prior to last shift of work ek; 0.5 mg/L o-cresol in urine at end of shift
DFG MAK: 50 ppm (190 mg/m3); BAT: 340 μg/dL in blood at end of shift
NIOSH REL: (Toluene) TWA 100 ppm; CL 200 ppm/10M
DOT Classification:  3; Label: Flammable Liquid

Analytical Methods

For occupational chemical analysis use NIOSH: Hydrocarbons, Aromatic, 1501; Hydrocarbons, Bp: 36–126°C, 1500.

Specification

Toluene, also called Methylbenzene, is a colorless, flammable liquid with a benzenelike odor. It is insoluble in water, but miscible with benzene, alcohol, ether and other organic solvents. Toluene was first isolated as aromatic extract from the tropical Colombian tree Myroxylon balsamum. In chemical, it is a mono-substituted benzene derivative commonly used as an industrial solvent for the manufacturing of paints, chemicals, pharmaceuticals, and rubber. And it is not only an important organic solvent, but also dissolving a number of notable inorganic chemicals such as sulfur.

Physical properties about Toluene are: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 68.71; (6)ACD/BCF (pH 7.4): 68.71; (7)ACD/KOC (pH 5.5): 718.68; (8)Index of Refraction: 1.5; (9)Molar Refractivity: 31.078 cm3; (10)Molar Volume: 105.709 cm3; (11)Polarizability: 12.32 10-24cm3; (12)Surface Tension: 28.8169994354248 dyne/cm; (13)Density: 0.872 g/cm3; (14)Flash Point: 10 °C; (15)Enthalpy of Vaporization: 33.48 kJ/mol; (16)Boiling Point: 110.602 °C at 760 mmHg; (17)Vapour Pressure: 27.7119998931885 mmHg at 25°C

Preparation of Toluene: Toluene can be produced by many methods.
1. It is derived from coal tar, and commercial grades usually contain small amounts of benzene as an impurity.

2. It can be obtained by benzene from Friedel–Crafts reaction. Benzene reacts with CH3+ and AlCl4- which are got by CH3Cl and AlCl3 to form toluene. In this reaction, the AlCl3 is used as catalyst.
CH3Cl + AlCl3 → CH3+ + AlCl4-
C6H5H + CH3+ + AlCl4- → C6H5CH3 + HCl + AlCl3

3. It can be obtained by cresol from distillation with zinc dust.
C6H4CH3OH (cresol) + Zn → C6H5CH3 (toluene) + ZnO

4. It can be obtained by bromobenzene from Wurtz-Fittig reaction. When bromobenzene and methyl bromide react with sodium metal in dry ether solution, toluene is obtained.
C6H5Br + CH3Br + 2Na → C6H5CH3 + 2NaBr

5. It can be obtained by decarboxylation from toluic acid. Heat the sodium salt of toluic acid (o-, m-, p-) with soda lime, then toluene is synthesized.
C6H4CH3COONa (sodium toluate) + NaOH → C6H5CH3 (toluene) + Na2CO3

Uses of Toluene:
1. Toluene is not only widely used as organic solvent, but also used as raw material to synthetize pharmaceuticals, paints, resins, dyes, explosives, pesticides ansd so on. Moreover, it used as standard material for chromatography and analytical reagent.

2. Toluene is also used as raw material in production of benzene and many other chemical products. For example: it can react with tert-butyl hydroperoxide to get benzyl-tert-butyl peroxide. This reaction needs reagent RuIII-Montmorillonite K10 and solvent acetonitrile by heating. The reaction time is 4 hours. The yield is 60%.

Toluene can react with tert-butyl hydroperoxide to get benzyl-tert-butyl peroxide

3. It is used as leaching agent of plant components. Used in internal combustion engines, toluene can be used as an octane booster in gasoline fuels. And it has also been used as a coolant for its good heat transfer capabilities in sodium cold traps used in nuclear reactor system loops.

When you are using this chemical, please be cautious about it as the following: Toluene is toxic by inhalation, in contact with skin and if swallowed. And it also has danger of very serious irreversible effects. The vapours of toluene may cause drowsiness and dizziness. If you want to contact this product, you must wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label. So toluene should be sealed in the container and stored in the cool and dry place which must be away from oxidant.

You can still convert the following datas into molecular structure:
1.Smiles:c1(ccccc1)C
2.InChI:InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo subcutaneous 920mg/kg (920mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 130, Pg. 250, 1928.
guinea pig LCLo inhalation 1600ppm (1600ppm) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: IRRITABILITY
Journal of Industrial Hygiene. Vol. 10, Pg. 261, 1928.
guinea pig LD50 intraperitoneal 500mg/kg (500mg/kg)   Neurotoxicology. Vol. 2, Pg. 567, 1981.
human LDLo oral 50mg/kg (50mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 22, Pg. 883, 1980.
human TCLo inhalation 200ppm (200ppm) BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS

BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE

BEHAVIORAL: ANTIPSYCHOTIC
JAMA, Journal of the American Medical Association. Vol. 123, Pg. 1106, 1943.
mammal (species unspecified) LC50 inhalation 30gm/m3 (30000mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988.
mammal (species unspecified) LD50 oral 4gm/kg (4000mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988.
mammal (species unspecified) LDLo intraperitoneal 1750mg/kg (1750mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
American Journal of Hygiene. Vol. 7, Pg. 276, 1927.
man LDLo oral 719uL/kg (0.719mL/kg) CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

LIVER: OTHER CHANGES
Forensic Science International. Vol. 41, Pg. 255, 1989.
man TCLo inhalation 100ppm (100ppm) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: CHANGES IN PSYCHOPHYSIOLOGICAL TESTS
Work, Environment, Health. Vol. 9, Pg. 131, 1972.
mouse LC50 inhalation 400ppm/24H (400ppm)   Neurotoxicology. Vol. 2, Pg. 567, 1981.
mouse LD50 intraperitoneal 59mg/kg (59mg/kg)   Neurotoxicology. Vol. 2, Pg. 567, 1981.
mouse LD50 subcutaneous 2250mg/kg (2250mg/kg)   Neurotoxicology. Vol. 8, Pg. 237, 1987.
mouse LD50 unreported 2gm/kg (2000mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(12), Pg. 64, 1980.
rabbit LCLo inhalation 55000ppm/40M (55000ppm)   Journal of Industrial Hygiene and Toxicology. Vol. 26, Pg. 69, 1944.
rabbit LD50 skin 14100uL/kg (14.1mL/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rabbit LDLo intravenous 130mg/kg (130mg/kg)   Haematologica. Vol. 58, Pg. 491, 1973.
rat LC50 inhalation 49gm/m3/4H (49000mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 23, 1988.
rat LD50 intraperitoneal 1332mg/kg (1332mg/kg)   Environmental Research. Vol. 40, Pg. 411, 1986.
rat LD50 intravenous 1960mg/kg (1960mg/kg)   Medicina del Lavoro. Industrial Medicine. Vol. 54, Pg. 486, 1963.
rat LD50 oral 636mg/kg (636mg/kg)   Neurotoxicology. Vol. 2, Pg. 567, 1981.
rat LD50 unreported 6900mg/kg (6900mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(12), Pg. 64, 1980.

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