HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Piperonylsure
Benzo[d][1,3]dioxole-5-carboxylic acid · Heliotropic acid · 1,3-BENZODIOXOLE-5-CARBOXYLIC ACID · PIPEROYLICACID · 3,4-(METHYLENEDIOXY)BENZOIC ACID · AKOS 213-90 · Pepper acid · heliotropicacid
Identifikatoren & physikalische Daten
| CAS No. | 94-53-1 |
|---|---|
| Summenformel | C8H6O4 |
| Durchschnittliche Molmasse | 166,13 g/mol |
| Monoisotopische Masse | 166,02660867 g/mol |
| SMILES | O=C(O)c1ccc2c(c1)OCO2 |
| InChIKey | VDVJGIYXDVPQLP-UHFFFAOYSA-N |
| PubChem CID | 7196 |
| ChEMBL | CHEMBL573781 |
| ChEBI | CHEBI:107644 |
| EC No. | 202-342-8 |
| DTXSID | DTXSID6059104 |
| Lokaler Name | Piperonylsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 191 |
| Stoffklassen | Other Classes -> Organic Acids |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 229 °C229-231 °C (lit.) |
| Physical Description | Solid[Merck Index] White powder[Alfa Aesar MSDS] |
| Collision Cross Section | 124.5 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Siedepunkt | 254.32°C (rough estimate) |
| Dichte | 1.3579 (rough estimate) |
| Brechungsindex | 1.5090 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)slightly soluble |
| pKa (Säurekonstante) | 4.35±0.20(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Off-white to beige |
| Merck | 14,7477 |
| BRN | 150206 |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN PROTECTINGSKIN CONDITIONING |
| InChI | 1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) |
| InChIKey | VDVJGIYXDVPQLP-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccc2OCOc2c1 |
| LogP (Verteilungskoeffizient) | 0.810 (est) |
| CAS Datenbank | 94-53-1(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Benzodioxole-5-carboxylic acid(94-53-1) |
| EPA chemische Informationen | 1,3-Benzodioxole-5-carboxylic acid (94-53-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 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: 11-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/193831,3-Benzodioxole-5-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) > 800 mg/kg[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (89.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29329970 |
| RTECS-Nr. | DF4912765 |
| R-Sätze (R) | 22-37/38-41-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Piperonylic Acid is a compound closely mimicking the structure of transcinnamic acid involved in the phenylpropanoid pathway in plant physiology.