HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Isopropylhydroxybenzol
m-isopropyl-pheno · M-CUMENOL · NSC 2209 · 3-IsopropyL · 3-HYDROXYCUMOL · m-Hydroxycumene · 3-HYDROXYCUMENE · M-ISOPROPYLPHENOL
Identifikatoren & physikalische Daten
| CAS No. | 618-45-1 |
|---|---|
| Summenformel | C9H12O |
| Durchschnittliche Molmasse | 136,19 g/mol |
| Monoisotopische Masse | 136,088815 g/mol |
| SMILES | CC(C)c1cccc(O)c1 |
| InChIKey | VLJSLTNSFSOYQR-UHFFFAOYSA-N |
| PubChem CID | 12059 |
| ChEMBL | CHEMBL449684 |
| EC No. | 210-551-0 |
| DTXSID | DTXSID0044571 |
| Lokaler Name | 3-Isopropylhydroxybenzol |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 98,9 |
| SpringerMaterials Properties | Boiling point |
| Aromastoffe | EU Flavoring substances |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Collision Cross Section | 132.9 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID0044571] |
| Schmelzpunkt | 25 °C(lit.) |
| Siedepunkt | 228 °C(lit.) |
| Dichte | 0.994 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.526(lit.) |
| Flammpunkt | 220 °F |
| Lagerbedingungen | -20°C |
| Löslichkeit | Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Sparingly) |
| pKa (Säurekonstante) | 10.03±0.10(Predicted) |
| Aggregatzustand | liquid |
| Farbe | white to brown |
| Stabilität | Light Sensitive |
| InChI | InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3 |
| InChIKey | VLJSLTNSFSOYQR-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=CC(C(C)C)=C1 |
| LogP (Verteilungskoeffizient) | 2.851 (est) |
| CAS Datenbank | 618-45-1(CAS DataBase Reference) |
| EPA chemische Informationen | m-Isopropylphenol (618-45-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 10.4% (14 of 134) of reports.DangerH302 (88.8%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 134 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Phenol, 3-(1-methylethyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Phenol, 3-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Propyl and butyl phenols |
| Hazard Classes and Categories | Acute Tox. 4 (88.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2430 8/PG 2 |
| Zollcode | 2907199090 |
| RTECS-Nr. | SL5800000 |
| R-Sätze (R) | 22-34 |
| Gefahrensymbole | C,Xn |
| Sicherheitshinweise (S) | 26-28-36/37/39-45-27 |
| Gefahrenklasse | 8Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
3-Isopropylphenol is an impurity of Propofol (P829750).