HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Isochinolin-1-carbonsure
TRIMETHOXYBORANE · 1-ISOQUINOLINECARBOXYLIC ACID · rimethoxyboron · METHYL BORATE-11B · Isoquinaldic acid. · BORON TRIMETHOXIDE · RARECHEM AL BO 1345 · 1-Carboxyisoquinoline
Identifikatoren & physikalische Daten
| CAS No. | 486-73-7 |
|---|---|
| Summenformel | C10H7NO2 |
| Durchschnittliche Molmasse | 173,17 g/mol |
| Monoisotopische Masse | 173,04767846 g/mol |
| SMILES | O=C(O)c1nccc2ccccc12 |
| InChIKey | XAAKCCMYRKZRAK-UHFFFAOYSA-N |
| PubChem CID | 68092 |
| ChEMBL | CHEMBL1650606 |
| EC No. | 207-639-6 |
| DTXSID | DTXSID60197566 |
| Lokaler Name | Isochinolin-1-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 205 |
| LogP (Verteilungskoeffizient) | -0.53 |
| Schmelzpunkt | 164 °C (dec.)(lit.) |
| Siedepunkt | 68-69 °C(lit.) |
| Dichte | 0.932 g/mL at 20 °C(lit.) |
| Dampfdichte | 3.59 (vs air) |
| Brechungsindex | n20/D 1.358(lit.) |
| Flammpunkt | 8 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in water |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 1.09±0.10(Predicted) |
| Farbe | Light orange to Yellow to Green |
| Merck | 13,9784 |
| BRN | 129177 |
| InChI | 1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13) |
| InChIKey | XAAKCCMYRKZRAK-UHFFFAOYSA-N |
| SMILES | OC(=O)c1nccc2ccccc12 |
| CAS Datenbank | 486-73-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, 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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2416 3/PG 2 |
| Zollcode | 29334990 |
| RTECS-Nr. | ED5600000 |
| R-Sätze (R) | 11-21-23/25-36/37/38-39/23/24/25-23/24/25-10 |
| Gefahrensymbole | Xn,Xi,T,F |
| Sicherheitshinweise (S) | 22-24/25-45-36/37/39-27-16-36-26-36/37-25-23 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Isoquinoline-1-carboxylic acid was used in the preparation of 4-cyano-3-ethoxy-1-hydroxy-5,6,7,8-tetrahydroisoquinoline.