BENZOXAZOLONE (2-BENZOXAZOLINONE)
2-Benzoxazolinone
CAS: 59-49-4
Molecular Formula: C7H5NO2
BENZOXAZOLONE (2-BENZOXAZOLINONE) - Names and Identifiers
| Name | 2-Benzoxazolinone |
| Synonyms | usafek-5429 USAF ek-5429 2-Benzoxazolinone 2-Benzooazolinone Benzoxazol-2(3H)-one 1,3-benzoxazol-2(3H)-one 2,3-Dihydro-2-oxo-1,3-benzoxazole BENZOXAZOLONE (2-BENZOXAZOLINONE) Benzoxazolin-2-one, 1,3-Benzoxazol-2(3H)-one |
| CAS | 59-49-4 |
| EINECS | 200-430-0 |
| InChI | InChI=1/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) |
| InChIKey | ASSKVPFEZFQQNQ-UHFFFAOYSA-N |
BENZOXAZOLONE (2-BENZOXAZOLINONE) - Physico-chemical Properties
| Molecular Formula | C7H5NO2 |
| Molar Mass | 135.12 |
| Density | 1.3124 (rough estimate) |
| Melting Point | 137-139°C(lit.) |
| Boling Point | 248.79°C (rough estimate) |
| Flash Point | 160 °C |
| Water Solubility | soluble in hot water |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| Vapor Presure | 0.00069mmHg at 25°C |
| Appearance | Light yellow solid |
| Color | Light beige to brown-gray |
| BRN | 119481 |
| pKa | 9.50±0.70(Predicted) |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.5800 (estimate) |
| MDL | MFCD00005716 |
| Physical and Chemical Properties | Melting point 137-141°C Flash point 160°C Water solubility soluble in hot water |
| Use | 2-Benzoxazolone is an intermediate of the insecticide phthion and the herbicide oxazolaoprine. |
BENZOXAZOLONE (2-BENZOXAZOLINONE) - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R22 - Harmful if swallowed R24/25 - R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S36 - Wear suitable protective clothing. S24/25 - Avoid contact with skin and eyes. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| UN IDs | 2811 |
| WGK Germany | 3 |
| RTECS | DM4905000 |
| TSCA | Yes |
| HS Code | 29349990 |
| Hazard Note | Harmful |
| Toxicity | LD50 orl-rat: 700 mg/kg MDCHAG 4(1),308,64 |
BENZOXAZOLONE (2-BENZOXAZOLINONE) - Introduction
Toxic substance, oral-rat LD50: 700 mg/kg; Oral administration-mouse LD50;554 mg/kg. Flammable; combustion produces toxic nitrogen oxide fumes.
Last Update：2022-10-16 17:26:43
BENZOXAZOLONE (2-BENZOXAZOLINONE) - Reference Information
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | 2-benzoazolinone, also known as benzoxazolone (Benzoxazolinone), is a light yellow solid in appearance. The chemical properties of 2-benzoxazolinone are relatively active, such as the hydroxymethylation reaction of atomic energy and formaldehyde on the 3-position hydrogen in its molecular structure, the hydrogen on the 6-position of the benzene ring is easily substituted by chlorine, in the strong alkaline medium, the ring opening is easy to generate 2-hydroxyphenyl amino acid and the like. |
| Application | benzoxazolone has important applications in pesticide, medicine and other fields. Benzoxazolone is an important intermediate in pesticides such as oxazolium and oxazolyl oxazolyl oxazolyl oxazolyl oxazolyl oxazolyl oxazolyl oxazolone is an effective and low-toxic herbicide, and also an important intermediate in pesticides such as, in medicine it can be used for a variety of analgesics, the production of hypnotics and antipyretics. |
| preparation | in a glove box, O-hydroxyaniline (1mmol) and CsF(2mol) were added sequentially to a 10ml Schlenk bottle and diglyme(3ml), replace the air in it with CO2; Attach the Schlenk bottle with a CO2 balloon, and inject PMHS(4.5mmol) into the reaction bottle with a syringe, the mixture was stirred in an oil bath at 100 °c for 20 hours. After the end of the reaction, cool to room temperature, and then poured into 30mL H2O, immediately get a lot of precipitation, and then Suction filtration to obtain a large number of solid powder, with n-hexane (3 × 5ml) the solid powder was washed to remove unreacted starting material and the solid powder was then washed with ethyl acetate (3 x 10ml). The ethyl acetate layer was collected, dried over anhydrous magnesium sulfate, and then distilled under vacuum to give the pure product with an isolated yield of 78%. |
| Use | 2-benzoxazolone is an intermediate of the insecticide photopathion and the herbicide oxazolium. used in the production of dyes and synthetic intermediates |
| production method | the preparation method is to add O-aminophenol, urea and solvent chlorobenzene in the reactor, and protect with nitrogen, the reaction temperature was 50-132 ° C., and the reaction time was 6H. After the reaction was finished, the reaction was cooled with ice brine, crystallized, and filtered to obtain a finished product. O-aminophenol can also be used to react with phosgene in the solvent chlorobenzene, phosgene is rapidly introduced within 20~40 ℃, and then the temperature is raised to 100~130 ℃, and then phosgene is passed at a lower speed, after the completion of the reaction, phosgene was driven by nitrogen gas and post-treatment was performed, and 2-benzoxazolone was also obtained. |
| category | toxic substances |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 700 mg/kg; Oral-mouse LD50;554 mg/kg |
| flammability hazard characteristics | flammability; Toxic NOx smoke from combustion |
| storage and transportation characteristics | ventilation and low temperature drying |
| fire extinguishing agent | dry powder, foam, sand, carbon dioxide, water mist |
Last Update：2024-04-10 22:29:15
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