HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Dimethyl-5-aminoisophthalat
5-AIPA-DME · LABOTEST-BB LT00080775 · 3,5-Dicarbomethoxyaniline · 5-AMINO-METHYL ISOPHATHALATE · DIMETHYL 5-AMINOISOPHTHALATE · dimethyl-5-amino isopthalate · 5-AMINO-DIMETHYL ISO-PHTHALATE · 5-AMINO-DIMETHYL ISOPHATHALATE
Identifikatoren & physikalische Daten
| CAS No. | 99-27-4 |
|---|---|
| Summenformel | C10H11NO4 |
| Durchschnittliche Molmasse | 209,2 g/mol |
| Monoisotopische Masse | 209,06880783 g/mol |
| SMILES | COC(=O)c1cc(N)cc(C(=O)OC)c1 |
| InChIKey | DEKPYXUDJRABNK-UHFFFAOYSA-N |
| PubChem CID | 66831 |
| ChEMBL | CHEMBL4990241 |
| EC No. | 202-743-8 |
| DTXSID | DTXSID2059190 |
| Lokaler Name | Dimethyl-5-aminoisophthalat |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 230 |
| Schmelzpunkt | 178-181 °C (lit.) |
| Siedepunkt | 178-180 °C |
| Dichte | 1.248±0.06 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | Soluble in Chloroform. |
| pKa (Säurekonstante) | 2.31±0.10(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light yellow to Light orange |
| BRN | 2116565 |
| InChI | InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3 |
| InChIKey | DEKPYXUDJRABNK-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)=CC(N)=CC(C(OC)=O)=C1 |
| CAS Datenbank | 99-27-4(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Aminoisophthalic acid, dimethyl ester(99-27-4) |
| EPA chemische Informationen | 1,3-Benzenedicarboxylic acid, 5-amino-, dimethyl ester (99-27-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.WarningH315 (95.8%): 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 48 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 (95.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29224999 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Dimethyl 5-aminoisophthalate is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field. Hexagonal assembly of double helices of luminescent calcium 5-aminoisophthalate coordination polymer leaves enough room for the formation of loosely held water pipes, which could be dehydrated at very low temperatures.