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4,4'-Bis(dimethylamino)benzophenon
Bis(4-(dimethylamino)phenyl)methanone · MICHLER KETONE · MICHLERS KETONE · BIS-DIMETHYLAMINOPHENYLMETHANONE · 4,4'-Bis(dimethylamino)benzophenone · 4,4＇-Bis(Dimethylamino)Benzophenone · Bis[4-(dimethylamino)phenyl]methanone · nsc9602
Identifikatoren & physikalische Daten
| CAS No. | 90-94-8 |
|---|---|
| Summenformel | C17H20N2O |
| Durchschnittliche Molmasse | 268,35 g/mol |
| Monoisotopische Masse | 268,15756326 g/mol |
| SMILES | CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 |
| InChIKey | VVBLNCFGVYUYGU-UHFFFAOYSA-N |
| PubChem CID | 7031 |
| ChEMBL | CHEMBL15137 |
| ChEBI | CHEBI:82347 |
| EC No. | 202-027-5 |
| DTXSID | DTXSID2020894 |
| Lokaler Name | 4,4'-Bis(dimethylamino)benzophenon |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 281 |
| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen)Carcinogens |
| SpringerMaterials Properties | Angular frequency |
| LogP (Verteilungskoeffizient) | 3.87 |
| Color/Form | WHITE TO GREENISH LEAFLETSLEAF IN ALCOHOL, NEEDLES IN BENZENE |
| Löslichkeit | less than 0.1 mg/mL at 64 °F (NTP, 1992)PRACTICALLY INSOL IN WATERSOL IN ALCOHOL, WARM BENZENE, VERY SLIGHTLY SOL IN ETHERVERY SOL IN PYRIMIDINEethanol: 5 mg/mL, clear400 mg/L (20 ºC) |
| Flammpunkt | 220 °C |
| Siedepunkt | greater than 680 °F at 760 mmHg (decomposes) (NTP, 1992)ABOVE 360 °C WITH DECOMP |
| Schmelzpunkt | 342 °F (NTP, 1992)172 °C179 °C174 -176 °C(lit.) |
| Dampfdruck | 0.00000107 [mmHg] |
| Physical Description | Michler's ketone appears as white to greenish crystalline leaflets or blue powder. (NTP, 1992)White to greenish solid[Merck Index] May also be in the form of a blue solid[CHEMINFO] Light blue powder[MSDSonline] |
| Collision Cross Section | 166.5 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID2020894] |
| Dichte | 1.0208 (rough estimate) |
| Brechungsindex | 1.5486 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 2.55±0.12(Predicted) |
| Farbe | Blue to dark blue or gray |
| Merck | 14,6177 |
| BRN | 790733 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents, strong reducing agents. |
| InChI | 1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 |
| InChIKey | VVBLNCFGVYUYGU-UHFFFAOYSA-N |
| SMILES | CN(C)c1ccc(cc1)C(=O)c2ccc(cc2)N(C)C |
| CAS Datenbank | 90-94-8(CAS DataBase Reference) |
| NIST chemische Informationen | Methanone, bis[4-(dimethylamino)phenyl]-(90-94-8) |
| EPA chemische Informationen | Michler's ketone (90-94-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH318: Causes serious eye damage [Danger Serious eye damage/eye irritation]P203, P264+P265, P280, P305+P354+P338, P317, P318, P405, and P501 (click each P-code to see the statement)H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] |
|---|---|
| Regulatorische Informationen | Chemical: Methanone, bis[4-(dimethylamino)phenyl]-Hazard Traits - CarcinogenicitySubstance: 4,4'-bis(dimethylamino)benzophenone (Michlerâs ketone)4,4'-Bis(dimethylamino)benzophenone: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| Weitere Sicherheitsinformationen | IMAP assessments - CMR chemicals not registered under REACH: Human health tier II assessment |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Literature sources indicate that this chemical is combustible. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract. |
| Gefahrenübersicht | MAK-2 (considered to be carcinogenic for man because sufficient data from long-term animal studies or limited evidence from animal studies substantiated by evidence from epidemiological studies indicate that it can make a significant contribution to cancer risk)[MAK] A skin, eye, mucous membrane, and respiratory tract irritant[CAMEO] An irritant[MSDSonline] |
| Reaktive Gruppe | Amines, Phosphines, and Pyridines |
| Special Reports | DHEW/NCIBioassay of Michler's Ketone for Possible Carcinogenicity (1979) Technical Rpt Series No. 181 DHEW Pub No. (NIH) 79-1737National Toxicology Program. Eleventh Report on Carcinogens (2005). The Report on Carcinogens is an informational scientific and public health document that identifies and discusses substances (including agents, mixtures, or exposure circumstances) that may pose a carcinogenic hazard to human health. Michler's Ketone (4,4'-Bis(dimethylamino)benzophenone) (90-94-8) is listed as reasonably anticipated to be a human carcinogen.[Available from, as of July 31, 2009: http://ntp.niehs.nih.gov/ntp/roc/eleventh/profiles/s113mich.pdf] |
Anwendungen & Verwendung
Verwenden
In manufacture of dyes and pigments.