HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 296106Erstellt: 27. Oktober 2026
2-(Chloromethyl)benzoic acid
RARECHEM AL BO 1528 · α-Chloro-o-toluic acid · o-Chloromethylbenzoic acid · Tranexamic Acid Impurity 16 · 2-(CHLOROMETHYL)BENZOIC ACID · Benzoic acid, 2-(chloromethyl)- · 2-(Chloromethyl)benzoic acid 99% · 2-(chloromethyl)benzenemacetic acid
https://huagongshe.com/de/chemical/296106
Identifikatoren & physikalische Daten
| CAS No. | 85888-81-9 |
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| Summenformel | C8H7ClO2 |
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| Durchschnittliche Molmasse | 170,59 g/mol |
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| Monoisotopische Masse | 170,0134572 g/mol |
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| SMILES | O=C(O)c1ccccc1CCl |
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| InChIKey | YTEUDCIEJDRJTM-UHFFFAOYSA-N |
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| PubChem CID | 296106 |
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| EC No. | 630-162-3 |
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| DTXSID | DTXSID60304490 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
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| Polarare Oberfläche (TPSA) | 37,3 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 147 |
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| Schmelzpunkt | 135-135.5 °C |
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| Siedepunkt | 305.7±17.0 °C(Predicted) |
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| Dichte | 1.315±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | -20°C |
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| pKa (Säurekonstante) | 3.73±0.36(Predicted) |
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| Aggregatzustand | crystalline needles |
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| Farbe | Colourless to white crystals |
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| BRN | 1940772 |
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| InChI | InChI=1S/C8H7ClO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11) |
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| InChIKey | YTEUDCIEJDRJTM-UHFFFAOYSA-N |
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| SMILES | C(O)(=O)C1=CC=CC=C1CCl |
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| CAS Datenbank | 85888-81-9(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (95.1%): 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 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (95.1%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| UN-Transportnummer | 3261 |
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| Zollcode | 2916399090 |
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| R-Sätze (R) | 22-34 |
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| Gefahrensymbole | C |
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| Sicherheitshinweise (S) | 26-36/37/39-45 |
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| Gefahrenklasse | 8Acute Tox. 4 OralSkin Corr. 1B |
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| Verpackungsgruppe | Ⅲ |
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| Lagerklasse | 8A - Combustible corrosive hazardous materials |
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