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4-Chlormandelsaeure
TIMTEC-BB SBB008325 · 4-Chloromandelic aci · 4-Chloromandelic acid · P-CHLOROMANDELIC ACID · PARA-CHLOROMANDELICACID · 4-Chloromandelicacid,98% · 4-Chloromandelic acid,95% · DL-P-CHLORO MANDELIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 492-86-4 |
|---|---|
| Summenformel | C8H7ClO3 |
| Durchschnittliche Molmasse | 186,59 g/mol |
| Monoisotopische Masse | 186,00837176 g/mol |
| SMILES | O=C(O)C(O)c1ccc(Cl)cc1 |
| InChIKey | BWSFWXSSALIZAU-UHFFFAOYSA-N |
| PubChem CID | 10299 |
| ChEMBL | CHEMBL3247382 |
| EC No. | 207-764-6 |
| DTXSID | DTXSID30883404 |
| Lokaler Name | 4-Chlormandelsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 164 |
| Pestizide | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| Collision Cross Section | 135.63 Ų [M-H]- |
| Schmelzpunkt | 114-118 °C |
| Siedepunkt | 266.91°C (rough estimate) |
| Dichte | 1.3245 (rough estimate) |
| Brechungsindex | 1.5250 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 3.14±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to light yellow |
| BRN | 1567759 |
| InChI | InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12) |
| InChIKey | BWSFWXSSALIZAU-UHFFFAOYSA-N |
| SMILES | C(C1C=CC(Cl)=CC=1)(O)C(=O)O |
| CAS Datenbank | 492-86-4(CAS DataBase Reference) |
| EPA chemische Informationen | Benzeneacetic acid, 4-chloro-.alpha.-hydroxy- (492-86-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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.H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (28.6%)Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29181990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-36-26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Chloromandelic acid has been used as a catalyst for Michael Addition of 2-(1-Ethylpropoxy)acetaldehyde to N-[(1Z)-2-Nitroethenyl]acetamide. As well, it has been used as a nucleation inhibitor for dutch resolution for diastereomers of racemic 3-methoxyphenylethylamine with chiral mandelic acid.