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3,4,5-Trimethoxybenzaldehyde
TMBA · Benzaldehyde, 3,4,5-trimethoxy- · Trimetazidine Impurity 9 · 2.3.4-Trihyroxybenzaldehyde · NSC 16692 · AKOS 214-88 · AKOS BBS-00003169 · OTAVA-BB BB7018801952
Identifikatoren & physikalische Daten
| CAS No. | 86-81-7 |
|---|---|
| Summenformel | C10H12O4 |
| Durchschnittliche Molmasse | 196,2 g/mol |
| Monoisotopische Masse | 196,07355886 g/mol |
| SMILES | COc1cc(C=O)cc(OC)c1OC |
| InChIKey | OPHQOIGEOHXOGX-UHFFFAOYSA-N |
| PubChem CID | 6858 |
| ChEMBL | CHEMBL3577781 |
| EC No. | 201-701-6 |
| DTXSID | DTXSID4058948 |
| Lokaler Name | 3,4,5-Trimethoxybenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 169 |
| Stoffklassen | Other Classes -> Benzaldehydes |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Dampfdruck | 0.00113 [mmHg] |
| Physical Description | Light yellow flakes[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 72-74 °C (lit.) |
| Siedepunkt | 163-165 °C/10 mmHg (lit.) |
| Dichte | 1.2166 (rough estimate) |
| Brechungsindex | 1.5550 (estimate) |
| Flammpunkt | 163-165°C/10mm |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | methanol: 0.1 g/mL, clearslightly soluble |
| Aggregatzustand | Powder or Flakes |
| Farbe | White to creamy |
| BRN | 395163 |
| Stabilität | Hygroscopic |
| InChI | 1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3 |
| InChIKey | OPHQOIGEOHXOGX-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1cc(OC)c(OC)c(OC)c1 |
| LogP (Verteilungskoeffizient) | 1.390 |
| CAS Datenbank | 86-81-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzaldehyde, 3,4,5-trimethoxy-(86-81-7) |
| EPA chemische Informationen | Benzaldehyde, 3,4,5-trimethoxy- (86-81-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.WarningH302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzaldehyde, 3,4,5-trimethoxy-Status: Active Update: 27-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34975Benzaldehyde, 3,4,5-trimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (75%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN2811 |
| Zollcode | 29124900 |
| RTECS-Nr. | CU8462000 |
| R-Sätze (R) | 36/37/38-34 |
| Gefahrensymbole | Xi,C |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-45-36/37/39-27-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4,5-Trimethoxybenzaldehyde (cas# 86-81-7) is a compound useful in organic synthesis.