HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Chlormethyl)benzoesure
P-(CHLOROMETHYL)BENZOIC ACID · AKOS BBS-00004025 · RARECHEM AL BO 0358 · -Chloro-p-toluicacid · à-chloro-p-toluic acid · 4-Chloro-p-toluic acid · Tranexamic Impurity 16 · P-(Chloromethyl)benzoic
Identifikatoren & physikalische Daten
| CAS No. | 1642-81-5 |
|---|---|
| Summenformel | C8H7ClO2 |
| Durchschnittliche Molmasse | 170,59 g/mol |
| Monoisotopische Masse | 170,01345714 g/mol |
| SMILES | O=C(O)c1ccc(CCl)cc1 |
| InChIKey | OITNBJHJJGMFBN-UHFFFAOYSA-N |
| PubChem CID | 74234 |
| ChEMBL | CHEMBL101844 |
| EC No. | 216-697-1 |
| DTXSID | DTXSID80167726 |
| Lokaler Name | 4-(Chlormethyl)benzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 139 |
| LogP (Verteilungskoeffizient) | 2.12 |
| Schmelzpunkt | 201-202 °C(lit.) |
| Siedepunkt | 201-203 °C |
| Dichte | 1.315±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 4.11±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to slightly yellow |
| BRN | 1907970 |
| InChI | InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | OITNBJHJJGMFBN-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(CCl)C=C1 |
| CAS Datenbank | 1642-81-5(CAS DataBase Reference) |
| NIST chemische Informationen | 4-(Chloromethyl)benzoic acid(1642-81-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P233, P260, P264, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P342+P316, P363, P403, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| F | 19 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29163990 |
| R-Sätze (R) | 34-42/43-36 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45-22-27-37/37/39 |
| Gefahrenklasse | 8Eye Dam. 1Resp. Sens. 1Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
4-(Chloromethyl)benzoic acid was used for the synthesis of dihydroxy stilbene derivatives.