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N,N-Dimethyl-m-toluidin
m-Toluidine, N,N-dimethyl- · Dimetil-m-toluidina · TIMTEC-BB SBB008276 · Dimethyl-m-toluidine · N,N-DIMETHYL-M-TOLUI · Dimethyl-m-toliudine · m,N,N-trimethylaniline · N,N,3-Trimethylaniline
Identifikatoren & physikalische Daten
| CAS No. | 121-72-2 |
|---|---|
| Summenformel | C9H13N |
| Durchschnittliche Molmasse | 135,21 g/mol |
| Monoisotopische Masse | 135,10479942 g/mol |
| SMILES | Cc1cccc(N(C)C)c1 |
| InChIKey | CWOMTHDOJCARBY-UHFFFAOYSA-N |
| PubChem CID | 8488 |
| EC No. | 204-495-6 |
| DTXSID | DTXSID9051618 |
| Lokaler Name | N,N-Dimethyl-m-toluidin |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 3,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 98 |
| Dampfdruck | 0.58 [mmHg] |
| Physical Description | N,n-dimethyl-m-toluidine appears as a clear colorless liquid with an aromatic odor. Density 0.932 g / cm3 (Lancaster) and insoluble in water. Hence floats on water. Toxic by skin absorption and inhalation. May release toxic vapors when burned.[Alfa Aesar MSDS] |
| Kovats Retention Index | 1164.611741653.21653.61664 |
| Schmelzpunkt | -15 °C |
| Siedepunkt | 215 °C(lit.) |
| Dichte | 0.93 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.55(lit.) |
| Flammpunkt | 185 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 5.22±0.10(Predicted) |
| Farbe | Clear yellow |
| BRN | 1422766 |
| InChI | InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3 |
| InChIKey | CWOMTHDOJCARBY-UHFFFAOYSA-N |
| SMILES | C1(N(C)C)=CC=CC(C)=C1 |
| CAS Datenbank | 121-72-2(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenamine, N,N,3-trimethyl- (121-72-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301: Toxic if swallowed [Danger Acute toxicity, oral]H311: Toxic in contact with skin [Danger Acute toxicity, dermal]H331: Toxic if inhaled [Danger Acute toxicity, inhalation]H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement) |
|---|---|
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Corrosives in contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. (ERG, 2024) |
| Gesundheitsgefahren | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:TOXIC and/or CORROSIVEinhalation, ingestion or skin contact with material may cause severe injury or death. Methyl bromoacetate (UN2643) is an eye irritant/lachrymator (causes flow of tears). Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024) |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) = 300 mg/kg[RTECS] An irritantHighly toxic by ingestion, inhalation, and skin absorptionMay induce methemoglobinemiaProlonged or repeated exposure may cause organ injury[Alfa Aesar MSDS] See m-Toluidine. |
| Reaktive Gruppe | Amines, Aromatic |
Anwendungen & Verwendung
Verwenden
N,N,3-Trimethylaniline, is an building block used for the synthesis of more complex compounds, such as BTK (Bruton''s tyrosine kinase) inhibitor.