HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 6043Erstellt: 27. Oktober 2026
2-Benzoxazolinon
BENZOXAZOLONE · benzo[d]oxazol-2-ol · 3H-BENZOOXAZOL-2-ONE · 2-Benzoxazolol · usafek-5429 · USAF ek-5429 · AKOS B029757 · 2-Benzoxaxolol
https://huagongshe.com/de/chemical/6043
Identifikatoren & physikalische Daten
| CAS No. | 59-49-4 |
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| Summenformel | C7H5NO2 |
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| Durchschnittliche Molmasse | 135,12 g/mol |
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| Monoisotopische Masse | 135,0320284 g/mol |
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| SMILES | O=c1[nH]c2ccccc2o1 |
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| InChIKey | ASSKVPFEZFQQNQ-UHFFFAOYSA-N |
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| PubChem CID | 6043 |
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| ChEMBL | CHEMBL280323 |
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| ChEBI | CHEBI:145233 |
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| EC No. | 200-430-0 |
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| DTXSID | DTXSID9049324 |
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| Lokaler Name | 2-Benzoxazolinon |
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Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
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| Polarare Oberfläche (TPSA) | 38,3 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 10 |
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| Formalladung | 0 |
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| Komplexität | 158 |
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| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
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| LogP (Verteilungskoeffizient) | 1.16 |
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| Löslichkeit | >20.3 [ug/mL] (The mean of the results at pH 7.4)DMSO (Slightly), Methanol (Slightly)soluble in hot water |
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| Siedepunkt | 335.00 °C. @ 760.00 mm Hg248.79°C (rough estimate) |
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| Schmelzpunkt | 141 - 142 °C137-139 °C(lit.) |
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| Physical Description | Solid |
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| Dichte | 1.3124 (rough estimate) |
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| Brechungsindex | 1.5800 (estimate) |
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| Flammpunkt | 160 °C |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| pKa (Säurekonstante) | 9.50±0.70(Predicted) |
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| Aggregatzustand | Powder |
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| Farbe | Light beige to brown-gray |
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| BRN | 119481 |
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| InChI | 1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) |
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| InChIKey | ASSKVPFEZFQQNQ-UHFFFAOYSA-N |
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| SMILES | O=C1Nc2ccccc2O1 |
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| LogP (Verteilungskoeffizient) | 1.160 |
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| CAS Datenbank | 59-49-4(CAS DataBase Reference) |
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| NIST chemische Informationen | Benzoxazolone(59-49-4) |
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| EPA chemische Informationen | 2-Benzoxazolinone (59-49-4) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302+H312+H332 (36.8%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 76 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| UN-Transportnummer | 2811 |
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| Zollcode | 29349990 |
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| RTECS-Nr. | DM4905000 |
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| R-Sätze (R) | 20/21/22-22-24/25-36/37/38 |
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| Toxizität | LD50 orl-rat: 700 mg/kg MDCHAG 4(1),308,64 |
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| Gefahrensymbole | Xn |
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| hazard_note | Harmful |
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| Sicherheitshinweise (S) | 36-24/25-26 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
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Herstellung & Synthese
synthetische
2-benzoxazolinone synthesis method: add o-aminophenol, urea and solvent chlorobenzene into the reaction kettle, protect with nitrogen, the reaction temperature is 50～132 ℃, the reaction time is 6h, after the reaction is completed, it is cooled with ice brine, crystallized, Filter the finished product. It is also possible to use o-aminophenol to react with phosgene in the solvent chlorobenzene, quickly pass phosgene within 20 ~ 40 ° C, then heat up to 100 ~ 130 ° C, and then pass phosgene at a lower speed, after the reaction is completed, pass nitrogen to catch up. Phosgene, after work-up, can also obtain 2-benzoxazolinone.
