HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
N-(2-Methylphenyl)-3-oxo-butansäureamid
AAOT · AATO · AKOS B029147 · O-Acetoacetoluidide · 2'-Methylacetoacetan · Acetoacet-O-toludide · 2-ACETOACETOTOLUIDIDE · ACETOACET-O-TOLUIDIDE
Identifikatoren & physikalische Daten
| CAS No. | 93-68-5 |
|---|---|
| Summenformel | C11H13NO2 |
| Durchschnittliche Molmasse | 191,23 g/mol |
| Monoisotopische Masse | 191,09462866 g/mol |
| SMILES | CC(=O)CC(=O)Nc1ccccc1C |
| InChIKey | TVZIWRMELPWPPR-UHFFFAOYSA-N |
| PubChem CID | 7154 |
| ChEMBL | CHEMBL1893178 |
| EC No. | 202-267-0 |
| DTXSID | DTXSID3026562 |
| Lokaler Name | N-(2-Methylphenyl)-3-oxo-butansäureamid |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 225 |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI) |
| Physical Description | CBI |
| Collision Cross Section | 154.9 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID3026562] |
| Schmelzpunkt | 104-106 °C(lit.) |
| Siedepunkt | 326.97°C (rough estimate) |
| Dichte | 1.06 |
| Dampfdruck | 0.01 hPa ( 20 °C) |
| Brechungsindex | 1.5220 (estimate) |
| Flammpunkt | 143°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 11.22±0.46(Predicted) |
| Farbe | Crystals |
| BRN | 2099098 |
| InChI | 1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14) |
| InChIKey | TVZIWRMELPWPPR-UHFFFAOYSA-N |
| SMILES | N(c1c(cccc1)C)C(=O)CC(=O)C |
| LogP (Verteilungskoeffizient) | 0.9 at 23℃ |
| CAS Datenbank | 93-68-5(CAS DataBase Reference) |
| NIST chemische Informationen | Butanamide, n-(2-methylphenyl)-3-oxo-(93-68-5) |
| EPA chemische Informationen | Butanamide, N-(2-methylphenyl)-3-oxo- (93-68-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302+H312+H332 (16.1%): 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 236 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Chemical: Butanamide, N-(2-methylphenyl)-3-oxo-Butanamide, N-(2-methylphenyl)-3-oxo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanamide, N-(2-methylphenyl)-3-oxo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 20-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/14256Butanamide, N-(2-methylphenyl)-3-oxo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute toxicity (Oral) - Category 4 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29242990 |
| RTECS-Nr. | AK6550000 |
| R-Sätze (R) | 22-20/21/22 |
| Toxizität | LD50 orl-rat: 1600 mg/kg KODAK* -,N-229,76 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36-36/37-24/25 |
| Lagerklasse | 13 - Non Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
2'-Methylacetoacetanilide is used as intermediate for the manufacture of organic pigments as well as for the manufacture of agrochemicals.