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3,3'-Diindolylmethane
68-05-4 · DI INDOLYL METHANE · (DIM) Diindolylmethane · HB 236 · ARUNDINE · Plant Indole · Indole dimer · Diindole methane
Identifikatoren & physikalische Daten
| CAS No. | 1968-05-4 |
|---|---|
| Summenformel | C17H14N2 |
| Durchschnittliche Molmasse | 246,31 g/mol |
| Monoisotopische Masse | 246,11569846 g/mol |
| SMILES | c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1 |
| InChIKey | VFTRKSBEFQDZKX-UHFFFAOYSA-N |
| PubChem CID | 3071 |
| ChEMBL | CHEMBL446452 |
| ChEBI | CHEBI:50182 |
| EC No. | 606-355-3 |
| DTXSID | DTXSID8037047 |
Chemische & physikalische Eigenschaften
| XLogP | 4,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 31,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 286 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Collision Cross Section | 153.64 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 167 °C |
| Siedepunkt | 230 °C(Press: 0.01 Torr) |
| Dichte | 1.271±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly) |
| pKa (Säurekonstante) | 16.91±0.30(Predicted) |
| Aggregatzustand | Off-white powder. |
| Farbe | White to Pale Beige |
| Hauptanwendungen | food and beverages |
| InChI | InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 |
| InChIKey | VFTRKSBEFQDZKX-UHFFFAOYSA-N |
| SMILES | C(C1C2=C(NC=1)C=CC=C2)C1C2=C(NC=1)C=CC=C2 |
| LogP (Verteilungskoeffizient) | 4.401 (est) |
| CAS Datenbank | 1968-05-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 3,3 Diindolylmethane: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| RTECS-Nr. | NM0332000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-26 |
| Gefahrenklasse | IRRITANTAquatic Chronic 4Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
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