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Chorismic Acid
Chorismate · chorismicaci · (-)-Chorismate · Chorismic acid · CHORISMIC ACID FREE ACID FROM & · chorismic acid from enterobacter aerogenes · ChorisMic acid froM Enterobacter aerogenes >=80% · 2-[(3-Carboxy-6β-hydroxy-2,4-cyclohexadiene-1α-yl)oxy]acrylic acid
Identifikatoren & physikalische Daten
| CAS No. | 617-12-9 |
|---|---|
| Summenformel | C10H10O6 |
| Durchschnittliche Molmasse | 226,18 g/mol |
| Monoisotopische Masse | 226,04773804 g/mol |
| SMILES | C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O |
| InChIKey | WTFXTQVDAKGDEY-HTQZYQBOSA-N |
| PubChem CID | 12039 |
| ChEBI | CHEBI:17333 |
| EC No. | 636-403-9 |
| DTXSID | DTXSID50210697 |
Chemische & physikalische Eigenschaften
| XLogP | 0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 104 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 392 |
| Schmelzpunkt | 140 °C105-108° (dec) |
| Physical Description | Solid |
| Siedepunkt | 556.1±50.0 °C(Predicted) |
| Dichte | 1.49±0.1 g/cm3(Predicted) |
| Lagerbedingungen | -20°C |
| pKa (Säurekonstante) | 3.59±0.11(Predicted) |
| Aggregatzustand | powder |
| InChI | 1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 |
| InChIKey | WTFXTQVDAKGDEY-HTQZYQBOSA-N |
| SMILES | O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 45-20/21/22-36/37/38-63 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 53-23-36/37/39-45 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 1BEye Irrit. 2Repr. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Chorismic acid is a metabolite generally used in the study of chorismate-prephenate rearrangement and to synthesize chorismate derivatives.