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1,3-Diisopropylbenzol
Benzene, 1,3-bis(1-methylethyl)- · M-DIISOPROPYLBENZENE · meta-Diisopropylbenzene · 1,3-bis(1-methylethyl)benzene · Alkazene 12 · 3-ISOPROPYLCUMENE · m-diisopropylbenzol · 3-Diisopropylbenzene
Identifikatoren & physikalische Daten
| CAS No. | 99-62-7 |
|---|---|
| Summenformel | C12H18 |
| Durchschnittliche Molmasse | 162,27 g/mol |
| Monoisotopische Masse | 162,14085058 g/mol |
| SMILES | CC(C)c1cccc(C(C)C)c1 |
| InChIKey | UNEATYXSUBPPKP-UHFFFAOYSA-N |
| PubChem CID | 7450 |
| ChEMBL | CHEMBL31352 |
| ChEBI | CHEBI:189570 |
| EC No. | 202-773-1 |
| DTXSID | DTXSID8026640 |
| Lokaler Name | 1,3-Diisopropylbenzol |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 110 |
| Solvents | Solvents -> Aromatic Solvents |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 4.50 |
| Dichte | 0.8559 @ 20 °C/4 °C0.856 @25 °C0.856 g/mL at 25 °C (lit.) |
| Color/Form | COLORLESS LIQ |
| Löslichkeit | INSOL IN WATERSol in all proportions of alcohol, ether, acetone, benzene.0.0425 mg/mL at 25 °CSoluble in water 4.33 mg/L at 25°C. |
| Siedepunkt | 203.2 °C @ 760 MM HG203.2 °C @760 [mm Hg]203 °C (lit.) |
| Schmelzpunkt | -61 °C-63.7 °C-63 °C (lit.) |
| Dampfdruck | 0.39 [mmHg]1 mm Hg at 34.7 °C1 [mm Hg] @34.700000000000003 °C9.97Pa at 20℃ |
| Physical Description | LiquidColorless liquid[HSDB] |
| Selbstentzündungstemperatur | 840 °F. |
| Brechungsindex | n20/D 1.488(lit.) |
| Flammpunkt | 170 °F |
| Lagerbedingungen | Store at room temperature, keep dry and cool |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| BRN | 1905828 |
| Henry-Konstante | 9.5×10-4 mol/(m3Pa) at 25℃, Yaws (2003) |
| InChI | InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3 |
| InChIKey | UNEATYXSUBPPKP-UHFFFAOYSA-N |
| SMILES | C1(C(C)C)=CC=CC(C(C)C)=C1 |
| LogP (Verteilungskoeffizient) | 5.13 at 25℃ |
| CAS Datenbank | 99-62-7(CAS DataBase Reference) |
| EPA chemische Informationen | m-Diisopropylbenzene (99-62-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.5% (3 of 119) of reports.DangerH304 (87.4%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]P273, P301+P316, P331, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 119 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Warning |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, 1,3-bis(1-methylethyl)-Benzene, 1,3-bis(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,3-bis(1-methylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 23-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10411Benzene, 1,3-bis(1-methylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | A skin, eye, and respiratory tract irritant[MSDSonline] Not highly toxic in animal feeding studiesRats showed organ damage, including hepatic, after exposure for 5 weeks to 30-150 ppm 90 minutes daily[HSDB] |
| Hazard Classes and Categories | Asp. Tox. 1 (87.4%)Flammable liquids - Category 4 |
| Protective Action Criteria (PAC) | 22 [mg/m3]240 [mg/m3]1500 [mg/m3] |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Non-Human Toxicity Excerpts | RATS WERE EXPOSED TO FUMES IN CONCN OF 0.2 MG/LITER AND 1 MG/LITER 5 HR DAILY 5 TIMES A WK FOR 5 MO. SEXUAL CYCLE WAS DISTURBED. CAPACITY FOR CONCEPTION WAS DECR. AVERAGE NUMBER OF OFFSPRING DECR AS WELL AS THEIR WT.EXPOSURE OF FEMALE MICE OR RATS TO VAPORS @ 1-3 MG/LITER FOR 30 DAYS DECR FERTILITY OF ANIMALS AND CAUSED MISCARRIAGES & INHIBITION OF GROWTH IN PROGENY.Diisopropylbenzene occurs in three isomeric forms, namely as the ortho, the meta, and the para derivatives ... . Orally, they are of very low toxicity. Of 10 rats dosed with 5.0 ml/kg, no deaths for the meta, and one death for the ortho and the para isomers occurred. ... Rats and rabbits exposed to 0.2 to 1.0 mg/l (30 to 150 ppm) for 90 minutes daily for 5 weeks developed vascular hyperemia, hemorrhaging in most major organs, and fatty and protein dystrophy in the liver, kidney, and heart, and hyperplasia of the bone marrow. meta-Diisopropylbenzene caused decreased fertility in the rat and mouse at 1 to 3 mg/l for 30 days.Diisopropylbenzene rated 1 on rabbit eyes /on a scale of 1 to 10 with 10 being the most severe/. /Diisopropylbenzene/ |
| Environmental Water Concentrations | ISOMERS IMPART A SPECIFIC SMELL TO WATER BUT HAVE NO SIGNIFICANT EFFECT ON SANITATION OF WATER BODIES. HYGIENIC STANDARD LEVEL FOR BOTH SUBSTANCES IN WATER SHOULD BE SET @ LEVEL OF 0.05 MG/LITER. |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3082 9/PG 3 |
| Zollcode | 2902.90.9000 |
| RTECS-Nr. | CZ6334000 |
| R-Sätze (R) | 33 |
| Gefahrenklasse | 9 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrstoffdaten | 99-62-7(Hazardous Substances Data) |
| Selbstentzündungstemperatur | 840 °F |
Anwendungen & Verwendung
Verwenden
1,3-Diisopropylbenzene was used in the synthesis of benzene-1,3,5-triphosphonic acid.