HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Chlor-3-phenyl-L-alanin
4-CHLORO-L-PHENYLALANINE · (S)-2-AMino-3-(4-chlorophenyl)propanoic acid · L-PHE(4-CL) · P-CHLORO-PHENYLALANINE · L-PCP · L-PCPA · H-PHE(PCL)-OH · L-4-CHLOROPHE
Identifikatoren & physikalische Daten
| CAS No. | 14173-39-8 |
|---|---|
| Summenformel | C9H10ClNO2 |
| Durchschnittliche Molmasse | 199,63 g/mol |
| Monoisotopische Masse | 199,0400063 g/mol |
| SMILES | N[C@@H](Cc1ccc(Cl)cc1)C(=O)O |
| InChIKey | NIGWMJHCCYYCSF-QMMMGPOBSA-N |
| PubChem CID | 736190 |
| ChEMBL | CHEMBL412813 |
| ChEBI | CHEBI:47069 |
| EC No. | 238-023-5 |
| DTXSID | DTXSID10161813 |
| Lokaler Name | 4-Chlor-3-phenyl-L-alanin |
Chemische & physikalische Eigenschaften
| XLogP | -0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 178 |
| Schmelzpunkt | 263 °C (dec.)(lit.) |
| Siedepunkt | 339.5±32.0 °C(Predicted) |
| Dichte | 1.2409 (rough estimate) |
| Brechungsindex | 1.5790 (estimate) |
| Lagerbedingungen | -20°C |
| Löslichkeit | Aqueous Base (Slightly), Water (Slightly)Soluble in acetic acid. Slightly soluble in water. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 2.18±0.10(Predicted) |
| Farbe | White |
| BRN | 2416150 |
| InChI | InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 |
| InChIKey | NIGWMJHCCYYCSF-QMMMGPOBSA-N |
| SMILES | C(O)(=O)[C@H](CC1=CC=C(Cl)C=C1)N |
| CAS Datenbank | 14173-39-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29224999 |
| R-Sätze (R) | 25-43 |
| Gefahrensymbole | T,Xi |
| Sicherheitshinweise (S) | 36/37-45 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | Ⅲ |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
4-Chloro-L-phenylalanine is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals.