HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-(1-methyl-1H-indol-3-yl)acetic acid
1-METHYLINDOLE-3-ACETIC ACID · NSC 78007 · RARECHEM AH BS 0119 · IFLAB-BB F1920-0023 · 1-Methyl-3-indoleacetic acid · 2-(1-methylindol-3-yl)aceticaci · 1-METHYL-3-INDOLEACETIC ACID 98% · 2-(1-methylindol-3-yl)acetic acid
Identifikatoren & physikalische Daten
| CAS No. | 1912-48-7 |
|---|---|
| Summenformel | C11H11NO2 |
| Durchschnittliche Molmasse | 189,21 g/mol |
| Monoisotopische Masse | 189,07897859 g/mol |
| SMILES | Cn1cc(CC(=O)O)c2ccccc21 |
| InChIKey | NAIPEFIYIQFVFC-UHFFFAOYSA-N |
| PubChem CID | 254166 |
| ChEMBL | CHEMBL85031 |
| EC No. | 693-051-9 |
| DTXSID | DTXSID20291791 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 229 |
| Schmelzpunkt | 126-128 °C (lit.) |
| Siedepunkt | 392.0±17.0 °C(Predicted) |
| Dichte | 1.20±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform, Methanol |
| pKa (Säurekonstante) | 4.53±0.30(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to tan |
| InChI | InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14) |
| InChIKey | NAIPEFIYIQFVFC-UHFFFAOYSA-N |
| SMILES | N1(C)C2=C(C=CC=C2)C(CC(O)=O)=C1 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 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 |
| Zollcode | 2933998090 |
| R-Sätze (R) | 22-37/38-41 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-39 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Methylindole-3-acetic Acid is a N-methylated derivative of Indole-3-acetic acid, a natural auxin, with plant growth regulating activity.