HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 76092Erstellt: 26. Oktober 2026
3-Amino-4-chlorbenzoesure
4,3-CABA · 3-Amino-4-chL · 3-Amino-4-chloro · TIMTEC-BB SBB003842 · Intedanib Impurity 4 · 4-chloro-3-AMino acid · Sunitinib Impurity 68 · 5-CARBOXY-2-CHLOROANILINE
https://huagongshe.com/de/chemical/76092
Identifikatoren & physikalische Daten
| CAS No. | 2840-28-0 |
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| Summenformel | C7H6ClNO2 |
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| Durchschnittliche Molmasse | 171,58 g/mol |
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| Monoisotopische Masse | 171,00870611 g/mol |
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| SMILES | Nc1cc(C(=O)O)ccc1Cl |
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| InChIKey | DMGFVJVLVZOSOE-UHFFFAOYSA-N |
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| PubChem CID | 76092 |
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| ChEMBL | CHEMBL3187922 |
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| EC No. | 220-635-9 |
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| DTXSID | DTXSID8044414 |
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| Lokaler Name | 3-Amino-4-chlorbenzoesure |
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Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
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| Polarare Oberfläche (TPSA) | 63,3 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 163 |
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| Collision Cross Section | 135.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID8044414] |
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| Schmelzpunkt | 214-215 °C (lit.) |
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| Siedepunkt | 250°C (rough estimate) |
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| Dichte | 1.3246 (rough estimate) |
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| Dampfdruck | 0.001Pa at 25℃ |
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| Brechungsindex | 1.5560 (estimate) |
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| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
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| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
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| Aggregatzustand | Powder |
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| pKa (Säurekonstante) | 4.13±0.10(Predicted) |
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| Farbe | Light beige to beige |
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| BRN | 2085846 |
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| Hauptanwendungen | peptide synthesis |
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| InChI | 1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11) |
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| InChIKey | DMGFVJVLVZOSOE-UHFFFAOYSA-N |
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| SMILES | Nc1cc(ccc1Cl)C(O)=O |
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| LogP (Verteilungskoeffizient) | 1.6 at 25℃ |
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| CAS Datenbank | 2840-28-0(CAS DataBase Reference) |
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| NIST chemische Informationen | 3-Amino-4-chlorobenzoic acid(2840-28-0) |
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| EPA chemische Informationen | Benzoic acid, 3-amino-4-chloro- (2840-28-0) |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.7% (1 of 153) of reports.WarningH315 (30.1%): 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, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 153 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 21-01-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16876 |
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| Hazard Classes and Categories | Skin Irrit. 2 (30.1%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| Zollcode | 29224995 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36-37/39 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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