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tert-Butylbenzene

tert-Butylbenzene

CAS: 98-06-6

Molecular Formula: C10H14

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tert-Butylbenzene - Names and Identifiers

Name tert-Butylbenzene
Synonyms tert-Butylbenzene
Tert-butyl benzene
2-Phenyl-iso-butane
Tert. Butyl benzene
Phenyltrimethylmethane
2-Phenyl-2-methylpropane
2-Methyl-2-phenylpropane
(1,1-dimethylethyl)-benzen
benzene,1,1-dimethylethyl-
(2-methyl-2-propyl)benzene
(1,1-Dimethylethyl)benzene
benzene,(1,1-dimethylethyl)-
Benzene, (1,1-dimethylethyl)-
CAS 98-06-6
EINECS 202-632-4
InChI InChI=1/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

tert-Butylbenzene - Physico-chemical Properties

Molecular FormulaC10H14
Molar Mass134.22
Density0.867g/mLat 25°C(lit.)
Melting Point-58 °C
Boling Point169°C(lit.)
Flash Point94°F
Water Solubility0.03 g/L (20 ºC)
Solubility 29.5mg/l
Vapor Presure4.79 mm Hg ( 37.7 °C)
Vapor Density3.16 (169 °C, vs air)
AppearanceLiquid
ColorClear colorless to yellow
Merck14,1551
BRN1421537
pKa>14 (Schwarzenbach et al., 1993)
Storage ConditionFlammables area
StabilityStable. Flammable. Incompatible with oxidizing agents, combustible material.
Explosive Limit0.8-5.6%(V)
Refractive Indexn20/D 1.492(lit.)
Physical and Chemical PropertiesCharacter: colorless liquid.
melting point -57.85 ℃
boiling point 169 ℃
relative density 0.8665
refractive index 1.492
flash point 60 ℃
solubility insoluble in water, with alcohol, ether, ketone, benzene and other organic solvents miscible.
UseUsed as a standard substance for chromatographic analysis, also used in organic synthesis

tert-Butylbenzene - Risk and Safety

Risk CodesR10 - Flammable
R20 - Harmful by inhalation
R38 - Irritating to the skin
R51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 
R36 - Irritating to the eyes
Safety DescriptionS23 - Do not breathe vapour.
S24/25 - Avoid contact with skin and eyes.
S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. 
S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
UN IDsUN 2709 3/PG 3
WGK Germany1
RTECSCY9120000
TSCAYes
HS Code29029080
Hazard NoteIrritant/Flammable
Hazard Class3
Packing GroupIII

tert-Butylbenzene - Nature

Open Data Verified Data

colorless liquid. Melting Point -57. 85 °c. Boiling point 169 °c. The relative density was 0.8665. Refractive index 492. Flash point (Open Cup) 60 °c. Spontaneous ignition point 450. Insoluble in water, with alcohol, ether, ketone, benzene and other organic solvents miscible. Flammable.

Last Update：2024-01-02 23:10:35

tert-Butylbenzene - Preparation Method

Open Data Verified Data

The tert-butyl alcohol method is derived from the catalytic alkylation of tert-butyl alcohol with benzene. The benzene was cooled to 5-6 °c, aluminum trichloride was added, and a benzene solution of tert-butyl alcohol was added under stirring, and the temperature was maintained at 8-11 °c. After completion of the addition, stirring was continued for 4H. After completion of the reaction, the benzene solution was sucked out, and after the aluminum trichloride was destroyed with water, it was extracted with benzene. The benzene liquid was poured into ice water, washed with water until neutral, distilled off benzene and low boiling point matter, and 161.5~174 ℃ fraction was collected.
The isobutylene process is derived from the passing of isobutylene with benzene in the presence of aluminum trichloride.

Last Update：2022-01-01 10:39:33

tert-Butylbenzene - Use

Open Data Verified Data

anti-allergic drug, antiallergic, intermediate of chlorphenazine hydrochloride. Polymeric cross-linking agents.

Last Update：2022-01-01 10:39:32

tert-Butylbenzene - Safety

Open Data Verified Data
  • This product is slightly toxic. Rat oral LD505000mg/kg.
  • This product is flammable, in case of high heat, open fire, or contact with oxidant, there is a risk of combustion. Cumene was noted for storage and transportation.
Last Update：2022-01-01 10:39:33

tert-Butylbenzene - Reference Information

Henry's Law Constant(x 10-2 atm?m3/mol):1.17 at 25 °C (Hine and Mookerjee, 1975)
NIST chemical information information provided by: webbook.nist.gov (external link)
EPA chemical substance information information provided by: ofmpeb.epa.gov (external link)
Use used as pharmaceutical, pesticide intermediates, can also be used as polymerization solvent and crosslinking agent
tert-butylbenzene is a fungicide, intermediate of phloridin and The miticide pyridaben.
anti-allergic drug, anti-allergic drug, intermediate of chlorphenazine hydrochloride. Polymeric cross-linking agents.
used as standard substance for chromatographic analysis, also used in organic synthesis
organic intermediates
production method 1. The tert-butanol method is derived from the alkylation of tert-butanol with benzene in the presence of aluminum trichloride. First, the mixture of benzene and aluminum trichloride was stirred and cooled to 5-6 ° C., the benzene solution of tert-butanol was slowly added, the temperature was maintained at 8-11 ° C., and the stirring was continued for 4 hours. After completion of the reaction, aluminum trichloride was destroyed with water and extracted with benzene. The benzene extract was poured into ice water, washed with water until neutral, distilled out benzene and low boiling matter, and then distilled to collect 165-174 ℃ fraction, I .e., tert-butyl benzene. The yield was more than 60%. The reaction of benzene with tert-butyl chloride in the presence of aluminum trichloride at 0-5 ° C. For 1H also yielded tert-butyl benzene in a similar yield. The isobutylene process is derived by the alkylation of isobutylene with benzene in the presence of aluminum trichloride.
The preparation method is to first cool benzene to 6 ℃, add anhydrous aluminum trichloride, and then slowly add the benzene solution of tert-butyl alcohol under stirring, and maintain the temperature at 8~11 ℃, after completion of the addition, stirring was continued for 4H. After completion of the reaction, the benzene solution was aspirated and the aluminum trichloride was destroyed with ice water. Extract with benzene, pour the benzene solution into ice water, combine the benzene solution, wash with water until neutral, distill off benzene and low boiling substance by distillation, and then continue to distill, the 165-170 °c fractions were collected to obtain the finished product. It is also possible to react isobutylene with benzene to form tert-butylbenzene. The benzene was placed in the reactor, the catalyst aluminum trichloride was added, and then the metered amount of isobutylene was introduced from the bottom of the reactor within 1~1.5h, The reaction was exothermic and cooled externally with cooling water. After completion of the reaction, add water decomposition catalyst, transfer the liquid to the container to let stand and separate layers, release the water layer, wash the organic layer with water, 5% sodium carbonate aqueous solution and water to neutral, and let stand and separate the water layer, the benzene layer is driven into the distillation kettle for distillation, the benzene/water mixture is below 80 ℃, the benzene is at 80~160 ℃, and is recycled and applied, and the tert-butylbenzene fraction is at 160~180 ℃, the residue of the bottom of the pot was polyalkylbenzene. When the feed amount is 56 parts (mass), 19 parts of the product are obtained, the recovery amount is 37 parts, and the yield is 59%.
category combustible articles
toxicity grade poisoning
Acute toxicity oral-rat LD50 3045 mg/kg
explosive hazard characteristics explosive when mixed with air
flammability hazard characteristics flammable in open flame, high temperature, strong oxidant; combustion emissions
storage and transportation characteristics The package is complete, light and light unloading; The warehouse is ventilated, away from open flame, high temperature, separate from oxidant
fire extinguishing agent foam, dry powder, carbon dioxide
spontaneous combustion temperature 842 ° F.
toxic substance data information provided by: pubchem.ncbi.nlm.nih.gov (external link)
Last Update：2024-04-10 22:29:15
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tert-Butylbenzene
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