HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methylhydrogenterephthalat
MMT · 4-(METHOXYCARBONYL)BENZOIC ACID · MonomethyL · TEREPHTHALIC ACID MONOMETHYL ESTER · Monomethyl ester · METHYL HYDROGEN TEREPHTHALATE · TerephthaL · Tetraphthalic acid
Identifikatoren & physikalische Daten
| CAS No. | 1679-64-7 |
|---|---|
| Summenformel | C9H8O4 |
| Durchschnittliche Molmasse | 180,16 g/mol |
| Monoisotopische Masse | 180,04225874 g/mol |
| SMILES | COC(=O)c1ccc(C(=O)O)cc1 |
| InChIKey | REIDAMBAPLIATC-UHFFFAOYSA-N |
| PubChem CID | 15513 |
| ChEMBL | CHEMBL3560150 |
| EC No. | 216-849-7 |
| DTXSID | DTXSID1027425 |
| Lokaler Name | Methylhydrogenterephthalat |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 204 |
| Stoffklassen | Other Classes -> Other Aromatic Compounds |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Color/Form | CRYSTALS FROM DIL ALCOHOL |
| Löslichkeit | SLIGHTLY SOL IN WATERSOL IN ALCOHOL, ETHER, BENZENEchloroform/methanol: soluble50mg/mL, clear, colorless (1:1)Slightly soluble in water. Also soluble in methanol, benzene and ether. |
| Schmelzpunkt | 239 °C220-223 °C (lit.) |
| Dampfdruck | 0.000184 [mmHg] |
| Physical Description | Solid[HSDB] Faintly beige powder[MSDSonline] |
| Siedepunkt | 232.96°C (rough estimate) |
| Dichte | 1.1987 (rough estimate) |
| Brechungsindex | 1.4209 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 3.77±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | White to off-white |
| BRN | 1911082 |
| InChI | 1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11) |
| InChIKey | REIDAMBAPLIATC-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccc(cc1)C(O)=O |
| CAS Datenbank | 1679-64-7(CAS DataBase Reference) |
| NIST chemische Informationen | Monomethyl terephthalate(1679-64-7) |
| EPA chemische Informationen | 1,4-Benzenedicarboxylic acid, monomethyl ester (1679-64-7) |
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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1,4-Benzenedicarboxylic acid, monomethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | An irritant[MSDSonline] See Dimethyl terephthalate. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29173980 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 1679-64-7(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
mono-Methyl Terephthalate is used in the synthesis of Hepatits C antiviral activity. Also used in the design and preparation of benzamide derivatives as BRAFV600E inhibitors, which if mutated, can influence malignancies and melanomas.