1,2-Benzopyrone
Coumarin
CAS: 91-64-5
Molecular Formula: C9H6O2
1,2-Benzopyrone - Names and Identifiers
1,2-Benzopyrone - Physico-chemical Properties
| Molecular Formula | C9H6O2 |
| Molar Mass | 146.14 |
| Density | 0.935 |
| Melting Point | 68-73 °C (lit.) |
| Boling Point | 298 °C (lit.) |
| Flash Point | 162 °C |
| Water Solubility | 1.7 g/L (20 ºC) |
| Solubility | Soluble in alcohol, ether, chloroform, pyridine, volatile oil and hydroxide alkali solution, slightly soluble in boiling water. |
| Vapor Presure | 0.01 mm Hg ( 47 °C) |
| Appearance | Colorless orthorhombic or rectangular crystal |
| Color | White |
| Maximum wavelength(λmax) | ['275nm'] |
| Merck | 14,2562 |
| BRN | 383644 |
| Storage Condition | Store below +30°C. |
| Sensitive | Easily absorbing moisture |
| Refractive Index | 1.5100 (estimate) |
| MDL | MFCD00006850 |
| Physical and Chemical Properties | White crystals or crystalline powders. There is aroma like citronella. density 0.935 melting point 68-71°C boiling point 298°C flash point 162°C water-soluble 1.7g/L (20°C) insoluble in cold water, soluble in hot water, ethanol, ether and chloroform. |
| Use | Used in the manufacture of fragrances, as fixatives, also used in the electroplating industry |
1,2-Benzopyrone - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R22 - Harmful if swallowed R40 - Limited evidence of a carcinogenic effect R36/37/38 - Irritating to eyes, respiratory system and skin. R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R43 - May cause sensitization by skin contact |
| Safety Description | S36 - Wear suitable protective clothing. S36/37 - Wear suitable protective clothing and gloves. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| UN IDs | UN 2811 6.1/PG 3 |
| WGK Germany | 1 |
| RTECS | GN4200000 |
| TSCA | Yes |
| HS Code | 29322010 |
| Hazard Class | 6.1 |
| Packing Group | III |
| Toxicity | LD50 orally in rats, guinea pigs: 680, 202 mg/kg (Jenner) |
1,2-Benzopyrone - Nature
Open Data Verified Data
with sublimation of white crystals, citronella aroma, and a slight medicinal fragrance. Boiling point of 299~301 deg C, melting point of 69~71 deg C. The relative density was 0. 935. Flash point 151 °c. Insoluble in cold water, soluble in hot water, ethanol, ether, chloroform.
Last Update：2024-01-02 23:10:35
1,2-Benzopyrone - Preparation Method
Open Data Verified Data
- using salicylaldehyde and acetic anhydride as raw materials, in the presence of catalyst sodium acetate, heating reflux, and then through distillation to obtain 40% of the condensation liquid, through the removal of phenyl Ester, vacuum distillation to obtain crude product. The final product was obtained by recrystallization from ethanol.
- prepared from O-cresol.
Last Update：2022-01-01 10:57:05
1,2-Benzopyrone - Use
Open Data Verified Data
for the deployment of perfume, cosmetics, soap and tobacco flavor. Is also an important component of artificial vanilla flavor, often used with vanillin, Jasmine and other spices. It can also be used as a fixative.
Last Update：2022-01-01 10:57:04
1,2-Benzopyrone - Safety
Open Data Verified Data
toxic, rat oral LD50 293mg/kg, mouse oral LD50 196mg/kg, mouse intraperitoneal injection of LD50 220mg/kg. The workplace should be well ventilated, the equipment should be sealed, and the operator should wear protective equipment.
50kg lined plastic bag in cardboard drum packaging. Storage and transportation should pay attention to dry, ventilation, sun protection, moisture, heat insulation.
Last Update：2022-01-01 10:57:05
1,2-Benzopyrone - Reference Information
| pH range of acid-base indicator discoloration | non'uoresce (9.5) to light green 'uoresce (10.5) |
| Main applications | color filter, organic electroluminescent devices, liquid crystal displays, detergens, deodorant for shoes, petroleum products, cigalets, personal care products, cosmetics, sun screen cream, solids, nucleic acid sequencing, antiflamory agent, treatment of cancer, neurotransmission disorders, cerebrovascular disease, thrombosis, hemorrhoids, rheumatic disease, arthritic disease, epilepsy, vaginitis, painkiller, teeth whitening agent, skin whitening agent, wound healing promoter |
| LogP | 1.39 at 25℃ |
| (IARC) carcinogen classification | 3 (Vol. Sup 7, 77) 2000 |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| trait | white crystals |
| Use | coumarin is mainly used in the blending fragrance of soap and various detergents, which is the main component of the blending fragrance, it can also be used as a brightener for electroplating. used in the manufacture of spices, as fixatives, and also in the electroplating industry coumarin was found in black beans in 1820. Coumarin is present in many plants in the form of glycosides. It has the strong aroma of black beans, and also has the sweet and chocolate flavor of New Humulus scandens. The fresh hay aroma is due in large part to the formation and release of coumarins during fermentation decomposition of glycosides during drying of the new Humulus. Coumarins are used in the manufacture of spices. Commonly used in the preparation of new Humulus type and rich type spices. As well as Violet, sunflower, white blue, Hawthorn flower, orchid, lavender and other essences. Together with vanillin, it can be used to flavor sweets, cakes and the like, and added to tobacco to increase the natural flavor. The addition of coumarin in the plating solution of zinc (or cadmium, nickel) can reduce the hole formation of the coating and increase the brightness. Coumarin is a raw material for the manufacture of other fragrances and a variety of other chemicals. Coumarin is the parent of a large class of derivatives. Some of these derivatives exist in nature, and some are prepared by synthetic methods. for the manufacture of perfumes and soaps fluorescent indicator. |
| production method | (1) prepared from salicylaldehyde by Perkin reaction. This is the synthetic method originally adopted by Perkin in 1868. The reaction of salicylaldehyde with acetic anhydride may use calcined potassium carbonate as a catalyst. Carbonic acid and acetic anhydride were added to salicylaldehyde, heated to 187 ° C., acetic acid was distilled off at a gas phase temperature of about 120 ° C., then acetic anhydride was added, and the reaction was carried out at 210-212 ° C. The crude coumarin obtained was washed with water and vacuum distilled. The product is then recrystallized from ethanol or isopropanol and dried at 50 °c. (2) the intermediate O-cresol phosphate was obtained by reacting O-Cresol with phosphorus oxychloride, and the intermediate was chlorinated at 180 ° C. To change the methyl group to-CHCI2, and then cyclized with sodium acetate at 160-180 ° C. For 5 hours. If O-cresol interacts with phosgene, this process is accomplished via the intermediate O-cresol carbonate: O-cresol sodium salt reacts with phosgene at 60 °c, 0.15MPA to produce O-cresol carbonate. The esterification is chlorinated with chlorine at 180-185 °c to a chlorine content of about 37%, corresponding to two chlorine atoms per side chain of cresol. Finally, in the presence of pyridine or zinc oxide and cobalt oxide, condensation with acetic acid and acetic anhydride, the reaction to obtain coumarin, the yield is quite high. |
| category | toxic substances |
| toxicity grade | high toxicity |
| Acute toxicity | oral-rat LD50 293 mg/kg; Oral-mouse LD50: 196 mg/kg |
| flammability hazard characteristics | flammable; Thermal decomposition of toxic NOx fumes |
| storage and transportation characteristics | The warehouse is low temperature, ventilated and dry, and stored separately from food raw materials |
| extinguishing agent | water, carbon dioxide, dry powder, sand |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 21:21:28
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