HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
β-Methylphenethylamin
2-PHENYLPROPAN-1-AMINE · β-Methylphenethylamine · 1-AMINO-2-PHENYLPROPANE · NSC 272273 · AKOS 236-27 · ASISCHEM D19374 · AKOS BBS-00006774 · 2-PHENYLPROPYLAMINE
Identifikatoren & physikalische Daten
| CAS No. | 582-22-9 |
|---|---|
| Summenformel | C9H13N |
| Durchschnittliche Molmasse | 135,21 g/mol |
| Monoisotopische Masse | 135,10479942 g/mol |
| SMILES | CC(CN)c1ccccc1 |
| InChIKey | AXORVIZLPOGIRG-UHFFFAOYSA-N |
| PubChem CID | 11398 |
| ChEMBL | CHEMBL158578 |
| ChEBI | CHEBI:229522 |
| EC No. | 209-479-2 |
| DTXSID | DTXSID10870630 |
| Lokaler Name | β-Methylphenethylamin |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 26 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 84,7 |
| Arzneimittel | DEA NFLIS-Drug Category -> Phenethylamines (Amphetamines) (S) |
| Schmelzpunkt | 116°C (estimate) |
| Siedepunkt | 80 °C10 mm Hg(lit.) |
| Dichte | 0.93 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.524(lit.) |
| Flammpunkt | 175 °F |
| pKa (Säurekonstante) | 9.92±0.10(Predicted) |
| InChI | 1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 |
| InChIKey | AXORVIZLPOGIRG-UHFFFAOYSA-N |
| SMILES | CC(CN)c1ccccc1 |
| CAS Datenbank | 582-22-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Benzeneethanamine, .beta.-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2735 8/PG 3 |
| Zollcode | 29214900 |
| RTECS-Nr. | SH9520000 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-27-28-36/37/39-45 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
2-PHENYLPROPYLAMINE was used for molecular imprinting and to study the space filling models depicting minimized structures for each enantiomer 1 .