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3-Formylbenzoesure
3-FORMYLBENZOIC ACID · 3-Carboxybenzaldehyde ,97% · 3-formylbenzoate · CHEMPACIFIC 41257 · RARECHEM AL BO 0010 · TIMTEC-BB SBB008438 · 3-formyl-benzoicaci · M-FORMYLBENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 619-21-6 |
|---|---|
| Summenformel | C8H6O3 |
| Durchschnittliche Molmasse | 150,13 g/mol |
| Monoisotopische Masse | 150,03169405 g/mol |
| SMILES | O=Cc1cccc(C(=O)O)c1 |
| InChIKey | UHDNUPHSDMOGCR-UHFFFAOYSA-N |
| PubChem CID | 12077 |
| ChEMBL | CHEMBL583576 |
| ChEBI | CHEBI:183859 |
| EC No. | 210-585-6 |
| DTXSID | DTXSID0060696 |
| Lokaler Name | 3-Formylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 165 |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI) |
| Schmelzpunkt | 173-175 °C(lit.) |
| Siedepunkt | 231.65°C (rough estimate) |
| Dichte | 1.2645 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in methanol (100 mg/mL) gives a clear to slightly hazy, colorless to very faintly brown. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 3.84(at 25℃) |
| Farbe | White to light yellow |
| BRN | 2206413 |
| InChI | InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11) |
| InChIKey | UHDNUPHSDMOGCR-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(C=O)=C1 |
| CAS Datenbank | 619-21-6(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 3-formyl- (619-21-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P260, P261, P264, P264+P265, P270, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Formylbenzoic acid is used in the synthesis of bicyclic cis-2-azetidinone derivatives via Ugi 4-centre 3-component reaction, porphyrin capped with a steroidal superstructure bearing convergent hydroxy groups and 3-[(4-amino-1,2-dihydro-1-oxo-2-phenyl-1,2,4-triazolo[4,3-a]quinoxalin-6-yl)amino]methyl benzoic acid.