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7-(Diethylamino)-4-methyl-2-benzopyron
COUMARIN 1 · Fluorescent Brightener 140 · 7-(Diethylamino)-4-methyl-2H-chromen-2-one · COUMARIN 47 · blancophorffg · Fluorescent Brightener 52 · 4-METHYL-7-DIETHYLAMINOCOUMARIN · mdac)
Identifikatoren & physikalische Daten
| CAS No. | 61968-71-6 |
|---|---|
| Summenformel | C14H17NO2 |
| Durchschnittliche Molmasse | 231,29 g/mol |
| Monoisotopische Masse | 231,12592878 g/mol |
| SMILES | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 |
| InChIKey | AFYCEAFSNDLKSX-UHFFFAOYSA-N |
| PubChem CID | 7050 |
| ChEMBL | CHEMBL315348 |
| ChEBI | CHEBI:51938 |
| EC No. | 202-068-9 |
| DTXSID | DTXSID9025035 |
| Lokaler Name | 7-(Diethylamino)-4-methyl-2-benzopyron |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 320 |
| Stoffklassen | Dyes -> Coumarin Dyes |
| Kosmetika | Stabilizing |
| SpringerMaterials Properties | Angular frequency |
| Color/Form | CRYSTALS FROM ALCOHOL & BENZENE-PETROLEUM ETHERGRANULARLIGHT-TAN COLOR |
| Löslichkeit | Slightly soluble in hot solvent (NTP, 1992)SLIGHTLY SOL IN HOT WATERSOL IN ALC, ETHER, ACETONE, ORDINARY ORGANIC SOLVENTSSOL IN AQ ACID SOLN, RESINS, VARNISHES, VINYLSSLIGHTLY SOL IN ALIPHATIC HYDROCARBONSChloroform (Slightly), Methanol (Slightly) |
| Schmelzpunkt | 154 to 162 °F (NTP, 1992)89 °C72-75 °C (lit.) |
| Physical Description | 7-diethylamino-4-methylcoumarin is a light tan grains. Gives bright blue-white fluorescence in very dilute solutions. (NTP, 1992)Light-tan solid[HSDB] Solution has bright blue-white fluorescence if very dilute[CAMEO] Pale yellow crystalline powder[Alfa Aesar MSDS] |
| Collision Cross Section | 176.4 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID9025035] |
| Siedepunkt | 240 °C / 6.5mmHg |
| Dichte | 1.122 |
| Dampfdruck | 0-0.003Pa at 20-25℃ |
| Brechungsindex | 1.5300 (estimate) |
| Flammpunkt | 152°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 3.51±0.20(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Light beige to light purple |
| BRN | 193303 |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| Kosmetik-Inhaltsstoffe Funktionen | LIGHT STABILIZER |
| InChI | 1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 |
| InChIKey | AFYCEAFSNDLKSX-UHFFFAOYSA-N |
| SMILES | CCN(CC)c1ccc2C(C)=CC(=O)Oc2c1 |
| LogP (Verteilungskoeffizient) | 2.523-2.8 at 23-25℃ |
| CAS Datenbank | 91-44-1(CAS DataBase Reference) |
| NIST chemische Informationen | Coumarin, 7-(diethylamino)-4-methyl-(91-44-1) |
| EPA chemische Informationen | 7-Diethylamino-4-methylcoumarin (91-44-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 28.7% (222 of 773) of reports.WarningH312 (60.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 773 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-Status: Active Update: 28-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/188462H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Coumarins: Human health tier II assessment |
| Gefahrenübersicht | Emergency treatment: Irritants[HSDB] Causes somnolence and ataxia in oral lethal-dose studies of mice[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See Coumarin. |
| Reaktive Gruppe | Amines, Phosphines, and Pyridines |
| Special Reports | TOXICOLOGICAL REVIEW OF PHOTOTOXICITY, DERMAL & MEMBRANE IRRITATION CAUSED BY COUMARIN.[GLOXHUBER C, BLOCHING HTOXICOLOGIC PROPERTIES OF FLUORESCENT WHITENING AGENTSWINEK CL & SHANOR SP (ED), TOXICOLOGY ANNUAL, VOL 3. NY: MARCEL DEKKER, INC, 1979, PP 171-203] |
| Reactivity Profile | 7-DIETHYLAMINO-4-METHYLCOUMARIN is a lactone (behaves as an ester) and an amine. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. |
Anwendungen & Verwendung
Verwenden
Optical bleach in textile industry, in coatings for paper, labels, book covers, etc.; to lighten plastics, resins, varnishes, and lacquers; invisible marking agent.