HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Amino-m-kresol
4-AMINO-M-CRESOL · 4-AMINO-3-METHYLPHENOL · 4-AMINO-3-CRESOL · 2-AMINO-5-HYDROXYTOLUENE · Phenol, 4-amino-3-methyl- · p-Hydroxy-o-toluidine · 3-Methyl-4-aminophenol · JAROCOL 4A3MP
Identifikatoren & physikalische Daten
| CAS No. | 2835-99-6 |
|---|---|
| Summenformel | C7H9NO |
| Durchschnittliche Molmasse | 123,15 g/mol |
| Monoisotopische Masse | 123,06841391 g/mol |
| SMILES | Cc1cc(O)ccc1N |
| InChIKey | QGNGOGOOPUYKMC-UHFFFAOYSA-N |
| PubChem CID | 17819 |
| ChEMBL | CHEMBL3092390 |
| ChEBI | CHEBI:55546 |
| EC No. | 220-621-2 |
| DTXSID | DTXSID2049262 |
| Lokaler Name | 4-Amino-m-kresol |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 94,9 |
| Kosmetika | Cosmetic ingredients (4-Amino-m-Cresol) -> CIR (Cosmetic Ingredient Review)Hair dyeing |
| Schmelzpunkt | 176-179 °C (lit.) |
| Siedepunkt | 229.26°C (rough estimate) |
| Dichte | 1.0877 (rough estimate) |
| Brechungsindex | 1.5380 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | soluble in Methanolinsoluble |
| pKa (Säurekonstante) | 10.34±0.18(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Brown |
| BRN | 2078803 |
| Kosmetik-Inhaltsstoffe Funktionen | HAIR DYEING |
| InChI | 1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3 |
| InChIKey | QGNGOGOOPUYKMC-UHFFFAOYSA-N |
| SMILES | Cc1cc(O)ccc1N |
| LogP (Verteilungskoeffizient) | 0.51 at 22℃ |
| CAS Datenbank | 2835-99-6(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Amino-3-methyl phenol(2835-99-6) |
| EPA chemische Informationen | Phenol, 4-amino-3-methyl- (2835-99-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.8% (1 of 130) of reports.WarningH302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 130 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Phenol, 4-amino-3-methyl-Status: Active Update: 03-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23006Phenol, 4-amino-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Phenol, 4-amino-3-methyl-: Human health tier II assessment |
| Hazard Classes and Categories | Acute Tox. 4 (99.2%)Acute toxicity - category 4 |
| Toxizitätsübersicht | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| F | 8-10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN3077 |
| Zollcode | 29222900 |
| RTECS-Nr. | GO6826000 |
| R-Sätze (R) | 22-36/37/38-20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-36-24/25 |
| Gefahrenklasse | 9Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).
Verwenden
4-Amino-3-methylphenol is a useful reagent for the synthesis of piperidine (piperazine)-amide substituted derivatives as multi-target antipsychotics.4-Amino-3-methylphenol was used in synthesis of a new type of tweezer-molecule in which a strongly preferred binding conformation is generated by convergent, intramolecular hydrogen bonding.