HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzylmalonsure
2-Benzylmalonic acid · NSC 8068 · USAF xr-36 · benzyl-malonicaci · Benzlmalonic acid · BENZYLMALONIC ACID · 2-benzylmalonicacid · RARECHEM DK HC T302
Identifikatoren & physikalische Daten
| CAS No. | 616-75-1 |
|---|---|
| Summenformel | C10H10O4 |
| Durchschnittliche Molmasse | 194,18 g/mol |
| Monoisotopische Masse | 194,0579088 g/mol |
| SMILES | O=C(O)C(Cc1ccccc1)C(=O)O |
| InChIKey | JAEJSNFTJMYIEF-UHFFFAOYSA-N |
| PubChem CID | 12031 |
| ChEMBL | CHEMBL3799891 |
| EC No. | 210-491-5 |
| DTXSID | DTXSID00210607 |
| Lokaler Name | Benzylmalonsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 204 |
| Schmelzpunkt | 117-120 °C (lit.) |
| Siedepunkt | 290.62°C (rough estimate) |
| Dichte | 1.2534 (rough estimate) |
| Brechungsindex | 1.5430 (estimate) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | Chloroform, DMSO, Ethyl Acetate, Methanol |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.18±0.10(Predicted) |
| Farbe | Pale Yellow |
| BRN | 643530 |
| InChI | InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14) |
| InChIKey | JAEJSNFTJMYIEF-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C(CC1=CC=CC=C1)C(O)=O |
| CAS Datenbank | 616-75-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzylmalonic acid(616-75-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+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. |
|---|---|
| Regulatorische Informationen | Propanedioic acid, (phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29173990 |
| RTECS-Nr. | OO0525000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Benzylmalonic acid is used in cosmetic compositions.