HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Hydroxymethyl)benzoic acid
HMBA LINKER · HMBA · 4-Hydroxythylbenzoic acid · 4-(hydroxymethyl)benzoate · 4-HYDROXYMETHYLBENZOIC ACID · hb linker · HMBA Novabiochem · RARECHEM AL BO 1443
Identifikatoren & physikalische Daten
| CAS No. | 3006-96-0 |
|---|---|
| Summenformel | C8H8O3 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,04734412 g/mol |
| SMILES | O=C(O)c1ccc(CO)cc1 |
| InChIKey | WWYFPDXEIFBNKE-UHFFFAOYSA-N |
| PubChem CID | 76360 |
| ChEMBL | CHEMBL4636837 |
| EC No. | 628-233-9 |
| DTXSID | DTXSID40184111 |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 136 |
| Pestizide | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP (Verteilungskoeffizient) | 0.92 |
| Schmelzpunkt | 182-185 °C (lit.) |
| Siedepunkt | 140-150 °C(Press: 9 Torr) |
| Dichte | 1.314±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO, Methanol |
| pKa (Säurekonstante) | 4.16±0.10(Predicted) |
| Aggregatzustand | Coarse Fibers |
| Farbe | White |
| BRN | 2690023 |
| InChI | InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11) |
| InChIKey | WWYFPDXEIFBNKE-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(CO)C=C1 |
| LogP (Verteilungskoeffizient) | 0.930 |
| CAS Datenbank | 3006-96-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 6 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 |
| Zollcode | 29181990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(Hydroxymethyl)benzoic Acid is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive age nt.