HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Methylbenzylalkohol
(3-Methylphenyl)methanol · M-TOLYL CARBINOL · 3-methylbenzyl · m-Tolylmethanol · 3-TOLYLCARBINOL · RARECHEM AL BD 0073 · Meclizine Impurity 5 · M-METHYLBENZYL ALCOHOL
Identifikatoren & physikalische Daten
| CAS No. | 587-03-1 |
|---|---|
| Summenformel | C8H10O |
| Durchschnittliche Molmasse | 122,16 g/mol |
| Monoisotopische Masse | 122,07316494 g/mol |
| SMILES | Cc1cccc(CO)c1 |
| InChIKey | JJCKHVUTVOPLBV-UHFFFAOYSA-N |
| PubChem CID | 11476 |
| ChEBI | CHEBI:27995 |
| EC No. | 209-595-3 |
| DTXSID | DTXSID4039497 |
| Lokaler Name | 3-Methylbenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 80 |
| Dampfdruck | 0.01 [mmHg] |
| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
| Kovats Retention Index | 1104.2 |
| Schmelzpunkt | <-20 °C |
| Siedepunkt | 215 °C740 mm Hg(lit.) |
| Dichte | 1.015 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.534(lit.) |
| Flammpunkt | 222 °F |
| Lagerbedingungen | Store at room temperature |
| pKa (Säurekonstante) | 14.63±0.10(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Wichte | 1.02 |
| BRN | 2324516 |
| Henry-Konstante | 2.2×101 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 |
| InChIKey | JJCKHVUTVOPLBV-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC=CC(C)=C1 |
| LogP (Verteilungskoeffizient) | 1.600 |
| CAS Datenbank | 587-03-1(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Methylbenzyl alcohol(587-03-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (28.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Gefahrenübersicht | Causes other changes to lungs, thorax in acute inhalation studies of rats[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See Benzyl alcohol. |
| Hazard Classes and Categories | Acute Tox. 4 (14.3%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (28.6%) |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29062990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
3-Methylbenzyl Alcohol is useful for the synthesis of dialkyl aryl phosphates and dialkyl arylalkyl phosphates which possesses inhibitory activities against acetylcholinesterase (AChE) and butyrylchlorinesterase (BChE).