tert-Butylbenzene
tert-Butylbenzene
CAS: 98-06-6
Molecular Formula: C10H14
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 Formula | C10H14 |
| Molar Mass | 134.22 |
| Density | 0.867g/mLat 25°C(lit.) |
| Melting Point | -58 °C |
| Boling Point | 169°C(lit.) |
| Flash Point | 94°F |
| Water Solubility | 0.03 g/L (20 ºC) |
| Solubility | 29.5mg/l |
| Vapor Presure | 4.79 mm Hg ( 37.7 °C) |
| Vapor Density | 3.16 (169 °C, vs air) |
| Appearance | Liquid |
| Color | Clear colorless to yellow |
| Merck | 14,1551 |
| BRN | 1421537 |
| pKa | >14 (Schwarzenbach et al., 1993) |
| Storage Condition | Flammables area |
| Stability | Stable. Flammable. Incompatible with oxidizing agents, combustible material. |
| Explosive Limit | 0.8-5.6%(V) |
| Refractive Index | n20/D 1.492(lit.) |
| Physical and Chemical Properties | Character: 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. |
| Use | Used as a standard substance for chromatographic analysis, also used in organic synthesis |
tert-Butylbenzene - Risk and Safety
| Risk Codes | R10 - 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 Description | S23 - 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 IDs | UN 2709 3/PG 3 |
| WGK Germany | 1 |
| RTECS | CY9120000 |
| TSCA | Yes |
| HS Code | 29029080 |
| Hazard Note | Irritant/Flammable |
| Hazard Class | 3 |
| Packing Group | III |
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：2025-06-10 22:55:16
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 - Application
Open Data Verified Data
anti-allergic drug, antiallergic, intermediate of chlorphenazine hydrochloride. Polymeric cross-linking agents.
Last Update：2025-08-19 16:24:40
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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View History
tert-Butylbenzene
鲸蜡硬脂醇聚醚-60
Phenol, 3-ethynyl- (9CI)
N-甲酰基-DL-丙氨酸
s-(2)-氯丙酸
(acetato-o)dihydroxy-aluminu
Aluminate (AlO21-),sodium (1:1)
2-氯-3-氟-4-吡啶醇
N1-methyl-4-nitroaniline
1-Boc-4-(2-bromophenyl)piperidine
鲸蜡硬脂醇聚醚-60
Phenol, 3-ethynyl- (9CI)
N-甲酰基-DL-丙氨酸
s-(2)-氯丙酸
(acetato-o)dihydroxy-aluminu
Aluminate (AlO21-),sodium (1:1)
2-氯-3-氟-4-吡啶醇
N1-methyl-4-nitroaniline
1-Boc-4-(2-bromophenyl)piperidine