HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Methylbrenzcatechin
3-METHYLBENZENE-1,2-DIOL · 2,3-Toluenediol · Dihydroxytoluene · NSC 66523-d3 · 3-METHYLCATECHOL · 2,3-Toluenediol-d3 · METHYLCATECHOL, 3- · 3-Methylcatechol-d3
Identifikatoren & physikalische Daten
| CAS No. | 488-17-5 |
|---|---|
| Summenformel | C7H8O2 |
| Durchschnittliche Molmasse | 124,14 g/mol |
| Monoisotopische Masse | 124,05242949 g/mol |
| SMILES | Cc1cccc(O)c1O |
| InChIKey | PGSWEKYNAOWQDF-UHFFFAOYSA-N |
| PubChem CID | 340 |
| ChEMBL | CHEMBL1173328 |
| ChEBI | CHEBI:18404 |
| EC No. | 207-672-6 |
| DTXSID | DTXSID9060071 |
| Lokaler Name | 3-Methylbrenzcatechin |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 92 |
| Siedepunkt | 241241 °C(lit.) |
| Schmelzpunkt | 6865-68 °C(lit.) |
| Kovats Retention Index | 12631268.81263.52627 |
| Dichte | 1.1006 (rough estimate) |
| Brechungsindex | 1.5286 (estimate) |
| Flammpunkt | 140 °C |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Acetonitrile (Slightly), Benzene (Slightly), Chloroform (Slightly)soluble |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 9.91±0.10(Predicted) |
| Farbe | Grey |
| BRN | 774602 |
| Henry-Konstante | 8.1×103 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | 1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 |
| InChIKey | PGSWEKYNAOWQDF-UHFFFAOYSA-N |
| SMILES | Cc1cccc(O)c1O |
| LogP (Verteilungskoeffizient) | 1.340 (est) |
| CAS Datenbank | 488-17-5(CAS DataBase Reference) |
| NIST chemische Informationen | 1,2-Benzenediol, 3-methyl-(488-17-5) |
| EPA chemische Informationen | 1,2-Benzenediol, 3-methyl- (488-17-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (18.8%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (14.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (97.9%): 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, P317, 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 48 reports by companies from 7 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. |
|---|---|
| Regulatorische Informationen | 1,2-Benzenediol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (18.8%)Acute Tox. 4 (16.7%)Skin Irrit. 2 (100%)Eye Irrit. 2 (97.9%)Acute Tox. 4 (14.6%)STOT SE 3 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29072990 |
| RTECS-Nr. | UX1910000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | 6.1(b)Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
A novel enzyme inhibitor agent