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4-Chlor-o-toluidin
4-CHLORO-O-TOLUIDINE · P-CHLORO-O-TOLUIDINE · FAST RED TR BASE · 4-chloro-2-methylbenzenamine · Ipsilon · devalredk · fastredtr · devalredtr
Identifikatoren & physikalische Daten
| CAS No. | 87999-30-2 |
|---|---|
| Summenformel | C7H8ClN |
| Durchschnittliche Molmasse | 141,6 g/mol |
| Monoisotopische Masse | 141,03452694 g/mol |
| SMILES | Cc1cc(Cl)ccc1N |
| InChIKey | CXNVOWPRHWWCQR-UHFFFAOYSA-N |
| PubChem CID | 7251 |
| ChEMBL | CHEMBL3181910 |
| ChEBI | CHEBI:82276 |
| EC No. | 202-441-6 |
| DTXSID | DTXSID1041508 |
| Lokaler Name | 4-Chlor-o-toluidin |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 94,9 |
| Stoffklassen | Nitrogen Compounds -> Amines, AromaticCarcinogens |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| LogP (Verteilungskoeffizient) | 2.27 |
| Dichte | greater than 1.1 at 68 °F (est) (USCG, 1999)1.19 g/cm³Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.00>1.1 (estimated)1.19 g/mL at 25 °C (lit.) |
| Color/Form | Crystalline, fused, grayish-white solid (commercial product)LEAVES FROM ALCOHOL |
| Löslichkeit | less than 1 mg/mL at 68 °F (NTP, 1992)SOL IN HOT ALCOHOLSPARINGLY SOL IN WATER, SOL IN ETHANOL & DILUTE ACIDSSolubility in water, g/100ml at 25 °C: 0.095 (very poor)Practically insoluble in waterChloroform (Slightly), Methanol (Slightly) |
| Flammpunkt | 320 °F (NTP, 1992)99 °C c.c.211 °F |
| Siedepunkt | 466 °F at 760 mmHg (NTP, 1992)241 °C @ 760 MM HG241 °C (lit.) |
| Schmelzpunkt | 72 °F (NTP, 1992)30 °C29-30 °C24-27 °C (lit.) |
| Dampfdichte | Relative vapor density (air = 1): 4.9 |
| Dampfdruck | 0.04 [mmHg]Vapor pressure, Pa at 25 °C: 5.5 |
| Brechungsindex | INDEX OF REFRACTION: 1.5848 @ 20 °C/DMAX ABSORPTION (METHANOL): 296 NM (E= 180), 242 NM (E= 939)n20/D 1.583(lit.) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | pK1:3.385(+1) (25°C) |
| Aggregatzustand | solid |
| Farbe | White or colorless to Brown |
| BRN | 878505 |
| Henry-Konstante | 4.9×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| Stabilität | Air Sensitive |
| Hauptanwendungen | cleaning productscosmeticsenvironmentalfood and beveragespersonal care |
| InChI | 1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3 |
| InChIKey | CXNVOWPRHWWCQR-UHFFFAOYSA-N |
| SMILES | Cc1cc(Cl)ccc1N |
| CAS Datenbank | 95-69-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenamine, 4-chloro-2-methyl-(95-69-2) |
| EPA chemische Informationen | 4-Chloro-2-methylaniline (95-69-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301: Toxic if swallowed [Danger Acute toxicity, oral]P203, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)H301 (98.3%): Toxic if swallowed [Danger Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Chemical: Benzenamine, 4-chloro-2-methyl-Hazard Traits - CarcinogenicityS - indicates a substance that is identified in a final Significant New Use Rule.The 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 - Benzenamine, 4-chloro-2-methyl- and its hydrochloride: Human health tier II assessment |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Special Hazards of Combustion Products: Toxic oxides of nitrogen and hydrochloric acid fumes may form. (USCG, 1999)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| Gesundheitsgefahren | Inhalation, ingestion, or skin contact causes bluish tint in fingernails, lips, and ears. Headache, drowsiness, and nausea also occur. Contact with eyes causes irritation. (USCG, 1999) |
| Gefahrenübersicht | 4-Chloro-2-toluidine is known to cause methemoglobinemia in humans. Two of three cohort studies showed high relative risks for workers exposed to this chemical in dye and chlordimeform production. [IARC] Induces genetic damage in germ cells of humans or animals (3A)[MAK] |
| Reaktive Gruppe | Aryl Halides |
| EG-Einstufung | Symbol: T, NR: 45-23/24/25-68-50/53S: 53-45-61-60 |
| UN-Einstufung | UN Hazard Class: 6.1UN Pack Group: III |
| Special Reports |
Anwendungen & Verwendung
Verwenden
4-Chloro-2-methylaniline may be used in the synthesis of the following:2,8-dichloro-4,10-dimethyl-6H,12H-5,11-methanodibenzo[b,f]-diazocine via reaction with paraformaldehyde in tolueneN-allylated derivative via palladium-catalyzed selective monoallylation with allyl alcoholN-(4-chloro-2-methylphenyl)benzamide via reaction with benzoyl chloride