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4-Chloro-3-nitrobenzaldehyde
ASISCHEM R36965 · AKOS BBS-00003244 · TIMTEC-BB SBB007674 · 4-Chlor-3-nitrobenzaldehyde · 4-chloro-3-nitro-benzaldehyd · 4-CHLORO-3-NITROBENZALDEHYDE · 3-NITRO-4-CHLOROBENZALDEHYDE · Benzaldehyde, 4-chloro-3-nitro-
Identifikatoren & physikalische Daten
| CAS No. | 16588-34-4 |
|---|---|
| Summenformel | C7H4ClNO3 |
| Durchschnittliche Molmasse | 185,56 g/mol |
| Monoisotopische Masse | 184,98797067 g/mol |
| SMILES | O=Cc1ccc(Cl)c([N+](=O)[O-])c1 |
| InChIKey | HETBKLHJEWXWBM-UHFFFAOYSA-N |
| PubChem CID | 85505 |
| ChEMBL | CHEMBL51664 |
| EC No. | 240-645-7 |
| DTXSID | DTXSID2044846 |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 192 |
| Schmelzpunkt | 61-63 °C (lit.) |
| Siedepunkt | 276.5°C (rough estimate) |
| Dichte | 1.4791 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | 4g/l4 g/L (98 ºC) |
| Aggregatzustand | Powder |
| Farbe | Off-white to light yellow to light green |
| BRN | 778323 |
| InChI | 1S/C7H4ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H |
| InChIKey | HETBKLHJEWXWBM-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cc(C=O)ccc1Cl |
| CAS Datenbank | 16588-34-4(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Chloro-3-nitrobenzaldehyde(16588-34-4) |
| EPA chemische Informationen | Benzaldehyde, 4-chloro-3-nitro- (16588-34-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Benzaldehyde, 4-chloro-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29130000 |
| R-Sätze (R) | 36/37/38-43 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37-36/37/39-22-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Chloro-3-nitrobenzaldehyde is a potent inhibitor of VCAM-1 expression and a potential drug candidate for autoimmune and allergic inflammatory diseases.