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3-Chlor-4-methylphenylisocyanat
3-Chlor-p-tolylisocyanat · 3-chloro-p-tolyl isocyanate · 2-CHLORO-4-ISOCYANATO-TOLUENE · 3-Chloro-4-MethylPhenylIsocynate · 3-CHLORO-4-METHYLPHENYL ISOCYANATE · 3-Chlore-4-methylphenyl isocyanate · Isocyanato-3-chloro-4-methyl benzene · 3-Chloro-4-methylphenylIsocyanate>3-Chloro-4-methylphenyl isocyanate-98%
Identifikatoren & physikalische Daten
| CAS No. | 28479-22-3 |
|---|---|
| Summenformel | C8H6ClNO |
| Durchschnittliche Molmasse | 167,59 g/mol |
| Monoisotopische Masse | 167,01379149 g/mol |
| SMILES | Cc1ccc(N=C=O)cc1Cl |
| InChIKey | UKTKKMZDESVUEE-UHFFFAOYSA-N |
| PubChem CID | 62832 |
| EC No. | 249-050-7 |
| DTXSID | DTXSID5067390 |
| Lokaler Name | 3-Chlor-4-methylphenylisocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 4,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 177 |
| Stoffklassen | Flammable agents - 2nd degree |
| Physical Description | 3-chloro-4-methylphenyl isocyanate appears as a colorless liquid with an acrid odor. Denser than water. Contact may irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals. |
| Schmelzpunkt | 20-24℃ |
| Siedepunkt | 107 °C/3 mmHg (lit.) |
| Dichte | 1.224 g/mL at 25 °C (lit.) |
| Dampfdruck | 13.5Pa at 25℃ |
| Brechungsindex | n20/D 1.557(lit.) |
| Flammpunkt | 229 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid or Low Melting Solid |
| Farbe | Colorless to yellow |
| BRN | 2690771 |
| InChI | 1S/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3 |
| InChIKey | UKTKKMZDESVUEE-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1Cl)N=C=O |
| LogP (Verteilungskoeffizient) | 3.78 |
| CAS Datenbank | 28479-22-3(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Chloro-4-methylphenyl isocyanate (28479-22-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 26-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/1895The 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.) |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:· Combustible material: may burn but does not ignite readily. |
| Gesundheitsgefahren | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:· TOXIC and/or CORROSIVEinhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death. |
| DOT-Nummer und Handbuch | 2236 1563428 156 |
| Reaktive Gruppe | Isocyanates and Isothiocyanates |
| Reactivity Alerts | Water-Reactive |
| Reactivity Profile | Isocyanates and thioisocyanates, such as 3-CHLORO-4-METHYLPHENYL ISOCYANATE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)]. |
| DOT Hazard Classification | 3-Chloro-4-methylphenyl isocyanate, liquidUN2236Div 6.1 Poisonous materials (49 eCFR § 173.132)PG II: the degree of danger presented by the material is medium3-Chloro-4-methylphenyl isocyanate, solidUN3428 |
| Air and Water Reactions | Flammable. It decomposes in water. Substance will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff. |
| Hazard Classes and Categories | Acute Tox. 4 (85.1%)Flammable agents - 2nd degree |
| Brandbekämpfung | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]: |
| Freisetungsmaßnahmen | · CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. |
| Erste Hilfe | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:General First Aid: |
| Expositionsschutz und Persönliche Schutzausrüstung | · Wear positive pressure self-contained breathing apparatus (SCBA). |
| Freisetung ohne Brand | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:Immediate precautionary measure |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]: |
| Emergency Response Planning Guidelines | · Note: Most foams will react with the material and release corrosive/toxic gases. |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3428 6.1/PG II (3-CHLORO-4-METHYLPHENYL ISOCYANATE, SOLID) |
| Zollcode | 29291090 |
| R-Sätze (R) | 20/21/22-36/37/38-42 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 23-26-36/37-45 |
| Gefahrenklasse | 6.1Acute Tox. 2 InhalationAcute Tox. 4 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
3-Chloro-4-methylphenyl isocyanate may be used in the synthesis of the following urea compounds:1-(1-(1-adamantyl)methyl)-3-(3-chloro-4-methylphenyl)urea1-(3-chloro-4-methylphenyl)-3-heptylurea1-(3-chloro-4-methylphenyl)-3-cyclooctylurea1-(3-chloro-4-methylphenyl)-3-(3-fluorobenzyl)urea1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea