HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 4178773Erstellt: 27. Oktober 2026
2-(Methylthio)benzoxazole
2-(Methylthio)benzo[d]oxazole · 2-Methylthio Benzoxazole · 2-Methylmercaptobenzoxazole · Benzoxazole, 2-(methylthio)- · 2-(Methylthio)benzoxazole>2-METHYLTHIO BENZOXAZOLE 99% · 7004 2-METHYLTHIOBENZOXAZOLE · 2-(methylthio)-1,3-benzoxazole
https://huagongshe.com/de/chemical/4178773
Identifikatoren & physikalische Daten
| CAS No. | 13673-62-6 |
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| Summenformel | C8H7NOS |
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| Durchschnittliche Molmasse | 165,21 g/mol |
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| Monoisotopische Masse | 165,02483484 g/mol |
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| SMILES | CSc1nc2ccccc2o1 |
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| InChIKey | CBXAWZGFEDZKFR-UHFFFAOYSA-N |
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| PubChem CID | 4178773 |
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| ChEMBL | CHEMBL4247662 |
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| EC No. | 660-403-8 |
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| DTXSID | DTXSID50400339 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
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| Polarare Oberfläche (TPSA) | 51,3 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 142 |
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| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
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| Schmelzpunkt | 126 °C |
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| Siedepunkt | 122°C/8mmHg(lit.) |
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| Dichte | 1.27±0.1 g/cm3(Predicted) |
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| Brechungsindex | 1.6120 to 1.6170 |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Aggregatzustand | clear liquid |
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| pKa (Säurekonstante) | 1.36±0.10(Predicted) |
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| Farbe | Light yellow to Yellow to Orange |
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| InChI | InChI=1S/C8H7NOS/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3 |
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| InChIKey | CBXAWZGFEDZKFR-UHFFFAOYSA-N |
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| SMILES | O1C2=CC=CC=C2N=C1SC |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 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 (97.5%) |
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| Zollcode | 2934999090 |
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