Cumene
Cumene
CAS: 98-82-8
Molecular Formula: C9H12
Cumene - Names and Identifiers
| Name | Cumene |
| Synonyms | Cumene 2-Fenilpropano 2-propylbenzene 2-Fenyl-propaan isopropylbenzene benzene,isopropyl Benzene, isopropyl- (Methylethyl)benzene methyl ethyl benzene (1-methylethyl)-benzen (1-methylethyl)benzene (cumene) |
| CAS | 98-82-8 |
| EINECS | 202-704-5 |
| InChI | InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 |
| InChIKey | RWGFKTVRMDUZSP-UHFFFAOYSA-N |
Cumene - Physico-chemical Properties
| Molecular Formula | C9H12 |
| Molar Mass | 120.19 |
| Density | 0.864g/mLat 25°C(lit.) |
| Melting Point | −96°C(lit.) |
| Boling Point | 152-154°C(lit.) |
| Flash Point | 115°F |
| Water Solubility | Soluble in alcohol, ether, acetone, benzene, carbon tetrachloride. Insoluble in water. |
| Solubility | 0.05g/l |
| Vapor Presure | 8 mm Hg ( 20 °C) |
| Vapor Density | 4.1 (vs air) |
| Appearance | Liquid |
| Color | Clear colorless |
| Odor | Strong, slightly irritant; fragrant; aromatic. |
| Exposure Limit | Flammable liquid; flash point (closed cup)36°C (97°F) (NFPA 1986), 39°C (102°F)(Merck 1996), 35.5°C (96°F) (Meyer 1989);vapor pressure 8 torr at 20°C (68°F); vapordensity 4.1 (air=1); the vapor is hea |
| Merck | 14,2617 |
| BRN | 1236613 |
| pKa | >14 (Schwarzenbach et al., 1993) |
| Storage Condition | 2-8°C |
| Stability | Stable, but may form peroxides in storage if in contact with the air. Test for the presence of peroxides before heating or distilling. Combustible. Incompatible with strong oxidizing agents. |
| Explosive Limit | 0.8-6.0%(V) |
| Refractive Index | n20/D 1.491(lit.) |
| Physical and Chemical Properties | Character: colorless liquid. melting point -96 ℃ boiling point 152~154 ℃ relative density 0.8618 refractive index 1.4915 flash point 35 ℃ solubility insoluble in water, soluble in ethanol, ether, benzene and carbon tetrachloride. |
| Use | Additives used as raw materials for organic synthesis and to improve the octane number of engine fuels |
Cumene - Risk and Safety
| Risk Codes | R10 - Flammable R37 - Irritating to the respiratory system R51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R65 - Harmful: May cause lung damage if swallowed R39/23/24/25 - R23/24/25 - Toxic by inhalation, in contact with skin and if swallowed. R11 - Highly Flammable |
| Safety Description | S24 - Avoid contact with skin. S37 - Wear suitable gloves. S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S62 - If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S36/37 - Wear suitable protective clothing and gloves. S16 - Keep away from sources of ignition. |
| UN IDs | UN 1918 3/PG 3 |
| WGK Germany | 1 |
| RTECS | GR8575000 |
| FLUKA BRAND F CODES | 10 |
| TSCA | Yes |
| HS Code | 29027000 |
| Hazard Class | 3 |
| Packing Group | III |
| Toxicity | LD50 orally in rats: 2.91 g/kg (Smyth) |
Cumene - Nature
Open Data Verified Data
colorless liquid. Melting Point -96 °c. Boiling point 152~154 deg C. The relative density was 0.8618. Refractive index 4915. The critical temperature is 351.4. Critical pressure 3.21MPA flash point (closed cup) 35 ℃. Spontaneous ignition point 500. Viscosity (20 ℃)0. 791MPA. s. Explosive limit (in air) 1.0% to 8.0% by volume. Insoluble in water, soluble in ethanol, ether, benzene and carbon tetrachloride.
Last Update：2024-01-02 23:10:35
Cumene - Preparation Method
Open Data Verified Data
from the reaction between benzene and propylene, propylene and benzene are introduced into the alkylation column at a ratio of (0.3 to 0.35) :1, and the reaction temperature is 95 to 100 °c. 3026 ~ 35% of cumene and 10% ~ 15% of polyisopropylbenzene were formed. The reactants are cooled, separated by sedimentation, and the complex is removed for recycling. The hydrocarbon solution is hydrolyzed, neutralized, and separated by distillation to remove ethylbenzene, the purity was more than 98%. The catalyst used for the alkylation reaction is, in addition to the aluminum trichloride used for the liquid phase reaction, also the diatomite-supported H3 PO4, BF3 used for the gas phase reaction.
Last Update：2022-01-01 10:39:29
Cumene - Use
Open Data Verified Data
mainly used for the synthesis of phenol, acetone, also used for the synthesis of other organic chemical products.
Last Update：2022-01-01 10:39:28
Cumene - Safety
Open Data Verified Data
- This product can be used as anesthetic and inhibitor, strong toxicity, vapor can stimulate the skin and respiratory system, stimulate the eye can cause conjunctivitis, liquid absorption through the skin, into the body to exclude slowly, can produce accumulation, causing serious toxicity. The lethal concentration of cumene vapor to mice was 2000 x 10-6. The oral LD50 for rats was 2910mg/kg. The maximum allowable concentration in the workplace is 245mg/m3. The workshop should be well ventilated, the equipment should be sealed, and the operator should wear protective equipment.
- cumene products can be stored in the same closed container as benzene. See benzene. Hazard Code No. 62045. The hazardous materials shall be stored and transported according to the regulations.
Last Update：2022-01-01 10:39:29
Cumene - Reference Information
| olfactory Threshold | 0.0084ppm |
| Henry's Law Constant | 13.0, 15.3, and 23.9 at 28.0, 35.0, and 46.1 °C, respectively (headspace method, Hansen et al.,1993) |
| LogP | 3.55 at 20℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| (IARC) carcinogen classification | 2B (Vol. 101) 2013 |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Application | is mainly used for the production of phenol and acetone, and can also be used as an additive to improve the octane number of fuel oil, raw materials for the synthesis of fragrances and polymerization initiators cumene is an important intermediate for the manufacture of phenol and an intermediate for the herbicide Isoproturon. The vast majority (more than 98%) of cumene is used in the production of phenol and acetone, and a small part is used as an additive for increasing the octane number of olefinic oil, synthetic perfume, polymerization initiator, etc. used as a standard substance for chromatographic analysis and also used in organic synthesis used as a raw material for organic synthesis and an additive for improving the octane number of engine fuels |
| production method | results from the alkylation of benzene with propylene. Generally, aluminum trichloride is used as a catalyst and hydrogen chloride as a promoter, and the reaction is carried out at atmospheric pressure and about 95 °c. In addition to the formation of cumene, there are also the formation of polyalkyl by-products such as diisopropylbenzene and triisopropylbenzene. In order to reduce the side reaction, excess benzene can be used, the molar ratio of benzene to propylene is about 3; The content of aluminum trichloride in the reaction solution is 3%-8%; the reaction was carried out at low propylene concentrations. In order to improve the production capacity of the reactor and reduce the loss of benzene in the tail gas, the reaction pressure can be increased to 0.5-0.6MPa. The alkylating solution obtained by the reaction was cooled and precipitated, and the separated solid (aluminum trichloride and polyisopropylbenzene complex) was recycled. The alkylation solution is hydrolyzed, neutralized and rectified to obtain cumene. Another gas phase process is the catalytic alkylation of gaseous benzene and propylene through a catalytic bed of phosphoric acid supported on alumina or aluminum silicate at a reaction pressure of 1.5-40MPa and a temperature of about 250 °c. At present, the industrial production of cumene is mainly based on the above liquid phase method. The preparation method is to enter benzene and propylene into the alkylation Tower together in the presence of catalyst aluminum trichloride, and the benzene contains a small amount of hydrogen chloride as a cocatalyst, and the reaction temperature is 95~100 ℃, the reaction product contained 30%-35% of cumene and 10%-15% of polycumene. The reaction solution was cooled, separated by sedimentation, and the complex of aluminum trichloride in polyisopropylbenzene was separated to remove ethylbenzene, and the obtained crude isopropylbenzene was distilled to obtain a finished product. |
| category | flammable liquid |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 1400 mg/kg; Oral-mouse LD50:12750 mg/kg |
| stimulation data | Skin-rabbits 100 mg/24 h moderate; eye-rabbit 500 mg/24 h mild |
| explosive hazard characteristics | explosive when mixed with air |
| flammability hazard characteristics | flammable in case of open flame, high temperature and oxidant; combustion-induced smoke |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; It is stored separately from the oxidant |
| extinguishing agent | dry powder, CO2, foam, 1211 extinguishing agent |
| Occupational Standard | TWA 245 mg/m3; Tel 370 mg/m3 |
| spontaneous combustion temperature | 797 ° F. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
| immediate life-threatening and health concentrations | 900 ppm [10% LEL] |
Last Update：2024-07-11 10:22:48
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