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2,3-Dichlorbenzoesure
2,3-Dichlorobenzoic · 2,3-Dichlorbenzoesure · 2,3-dichloro-benzoicaci · 2,3-DICHLOROBENZOIC ACID pure · 2,3-Dichlorobe · TIMTEC-BB SBB003641 · RARECHEM AL BO 0323 · 2,3-dichlorobenzoate
Identifikatoren & physikalische Daten
| CAS No. | 35915-19-6 |
|---|---|
| Summenformel | C7H4Cl2O2 |
| Durchschnittliche Molmasse | 191,01 g/mol |
| Monoisotopische Masse | 189,95883473 g/mol |
| SMILES | O=C(O)c1cccc(Cl)c1Cl |
| InChIKey | QAOJBHRZQQDFHA-UHFFFAOYSA-N |
| PubChem CID | 5765 |
| ChEMBL | CHEMBL1353833 |
| ChEBI | CHEBI:166845 |
| EC No. | 200-039-5 |
| DTXSID | DTXSID5024976 |
| Lokaler Name | 2,3-Dichlorbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 161 |
| Schmelzpunkt | 168-170 °C (lit.) |
| Siedepunkt | 273.68°C (rough estimate) |
| Dichte | 1.4410 (rough estimate) |
| Brechungsindex | 1.4590 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)slightly soluble |
| pKa (Säurekonstante) | 2.53±0.25(Predicted) |
| Aggregatzustand | solid |
| Farbe | White to Off-White |
| BRN | 1946217 |
| InChI | InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11) |
| InChIKey | QAOJBHRZQQDFHA-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(Cl)=C1Cl |
| CAS Datenbank | 50-45-3(CAS DataBase Reference) |
| EPA chemische Informationen | 2,3-Dichlorobenzoic acid (50-45-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (42.4%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 85 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2,3-dichloro-PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 17-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11938 |
| Hazard Classes and Categories | Acute Tox. 4 (42.4%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| RTECS-Nr. | DG6475000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36-24/25 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,3-Dichlorobenzoic acid is the key intermediate for antiepileptic drug Lamotrigine (L173250) and other pharmaceuticals for the treatment of central nervous system (CNS) disorders and disease.