HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 69867Erstellt: 25. Oktober 2026
Indol-3-carbonsure
1H-INDOLE-3-CARBOXYLIC ACID · ICO · 3-CARBOXYINDOLE · 3-Indoleformic acid · e-3-carboxyL · 3-Indoleformic · 3-indoleic acid · 3-Indolecarboxylic
https://huagongshe.com/de/chemical/69867
Identifikatoren & physikalische Daten
| CAS No. | 771-50-6 |
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| Summenformel | C9H7NO2 |
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| Durchschnittliche Molmasse | 161,16 g/mol |
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| Monoisotopische Masse | 161,04767846 g/mol |
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| SMILES | O=C(O)c1c[nH]c2ccccc12 |
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| InChIKey | KMAKOBLIOCQGJP-UHFFFAOYSA-N |
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| PubChem CID | 69867 |
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| ChEMBL | CHEMBL387527 |
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| ChEBI | CHEBI:24809 |
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| EC No. | 212-231-6 |
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| DTXSID | DTXSID50227886 |
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| Lokaler Name | Indol-3-carbonsure |
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Chemische & physikalische Eigenschaften
| XLogP | 2 |
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| Polarare Oberfläche (TPSA) | 53,1 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 12 |
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| Formalladung | 0 |
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| Komplexität | 193 |
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| LogP (Verteilungskoeffizient) | 1.99 |
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| Schmelzpunkt | 206.5 °C232-234 °C (dec.)(lit.) |
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| Physical Description | Solid |
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| Collision Cross Section | 132.4 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
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| Siedepunkt | 287.44°C (rough estimate) |
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| Dichte | 1.2480 (rough estimate) |
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| Brechungsindex | 1.5050 (estimate) |
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| Lagerbedingungen | 2-8°C |
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| Löslichkeit | Soluble in 95% Ethanol: 50 mg/ml, also soluble in methanol. |
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| pKa (Säurekonstante) | 3.90±0.10(Predicted) |
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| Aggregatzustand | Powder |
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| Farbe | Light beige |
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| BRN | 129435 |
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| InChI | InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) |
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| InChIKey | KMAKOBLIOCQGJP-UHFFFAOYSA-N |
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| SMILES | N1C2=C(C=CC=C2)C(C(O)=O)=C1 |
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| CAS Datenbank | 771-50-6(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (40%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29339900 |
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| RTECS-Nr. | NK7882892 |
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| R-Sätze (R) | 36/37/38-21/22 |
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| Gefahrensymbole | Xn,Xi |
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| Sicherheitshinweise (S) | 22-24/25-36/37/39-26 |
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| Gefahrenklasse | IRRITANT |
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| Lagerklasse | 11 - Combustible Solids |
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Herstellung & Synthese
synthetische
indole-3-carboxylic acid can be synthesized by the hydrolysis reaction of 3-trichloroacetyl indole: add 235g 3-trichloroacetyl indole into 1000ml methanol, slowly drop an appropriate amount of 50% KOH solution, heat up and reflux for 18 hours, cool to room temperature, The methanol was recovered by concentration, and the residual liquid was left; 1500 ml of water was added to the residual liquid, hydrochloric acid was added dropwise to adjust pH=3～4, and then filtered, and the solid obtained by filtration was dried to obtain 144g of indole-3-carboxylic acid crude product; The crude product was slurried with 100g of ethyl acetate for 25 minutes,filtered and dried to obtain indole-3-carboxylic acid (137g, yield 91.8%).
