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Phthalimidoessigsure
2-(1,3-dioxoisoindolin-2-yl)acetic acid · PHTHALIMIDOACETIC ACID · 1,3-DIOXO-2-ISOINDOLINEACETIC ACID · KML-18 · NSC 10771 · NSC 29044 · PHT-GLY-OH · AKOS AU36-M177
Identifikatoren & physikalische Daten
| CAS No. | 4702-13-0 |
|---|---|
| Summenformel | C10H7NO4 |
| Durchschnittliche Molmasse | 205,17 g/mol |
| Monoisotopische Masse | 205,0375077 g/mol |
| SMILES | O=C(O)CN1C(=O)c2ccccc2C1=O |
| InChIKey | WQINSVOOIJDOLJ-UHFFFAOYSA-N |
| PubChem CID | 20825 |
| ChEMBL | CHEMBL2429920 |
| EC No. | 225-177-3 |
| DTXSID | DTXSID00197005 |
| Lokaler Name | Phthalimidoessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 301 |
| Schmelzpunkt | 193-196 °C(lit.) |
| Siedepunkt | 343.83°C (rough estimate) |
| Dichte | 1.3849 (rough estimate) |
| Brechungsindex | 1.5600 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | DMSO, Methanolinsoluble |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.61±0.10(Predicted) |
| Farbe | White |
| BRN | 184174 |
| InChI | InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13) |
| InChIKey | WQINSVOOIJDOLJ-UHFFFAOYSA-N |
| SMILES | C1(=O)C2=C(C=CC=C2)C(=O)N1CC(O)=O |
| LogP (Verteilungskoeffizient) | 0.67 |
| CAS Datenbank | 4702-13-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 19-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/213872H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29251900 |
| RTECS-Nr. | NR3439000 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 22-24/25-36/37/39-26 |
| Gefahrenklasse | IRRITANTEye Irrit. 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
N-Phthaloylglycine (cas# 4702-13-0) is a compound useful in organic synthesis.