HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methylhydrogenphthalat
MONOMETHYL PHTHALATE · 2-(METHOXYCARBONYL)BENZOIC ACID · D 3 (Ester) · D 3 · NSC 8281 · METHYLPHTHALATE · d3(N-methyl-d3) · Thymidine-αMethyl Iodide-12C
Identifikatoren & physikalische Daten
| CAS No. | 4376-18-5 |
|---|---|
| Summenformel | C9H8O4 |
| Durchschnittliche Molmasse | 180,16 g/mol |
| Monoisotopische Masse | 180,04225874 g/mol |
| SMILES | COC(=O)c1ccccc1C(=O)O |
| InChIKey | FNJSWIPFHMKRAT-UHFFFAOYSA-N |
| PubChem CID | 20392 |
| ChEMBL | CHEMBL243609 |
| ChEBI | CHEBI:89749 |
| EC No. | 224-476-6 |
| DTXSID | DTXSID9040001 |
| Lokaler Name | Methylhydrogenphthalat |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 212 |
| LogP (Verteilungskoeffizient) | 1.13 |
| Schmelzpunkt | 82 - 84 °C82-84 °C (lit.) |
| Physical Description | Solid |
| Collision Cross Section | 146.13 Ų [M+Na]+ |
| Siedepunkt | 328.9±25.0 °C(Predicted) |
| Dichte | 1.288±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)Insoluble in water. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.32±0.10(Predicted) |
| Farbe | White to off-white |
| BRN | 2048766 |
| InChI | InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11) |
| InChIKey | FNJSWIPFHMKRAT-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)=CC=CC=C1C(O)=O |
| CAS Datenbank | 4376-18-5(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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Hazard Traits - Developmental ToxicityEndocrine ToxicityImmunotoxicityReproductive ToxicityRespiratory Toxicity1,2-Benzenedicarboxylic acid, monomethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29173490 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl hydrogen phthalate is used as a phthalate ester metabolite, linked to precocious puberty.