HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 264182Erstellt: 27. Oktober 2026
2-(Benzylsulfanyl)benzoic acid
TIMTEC-BB SBB000842 · 2-BENZYLSULFANYL-BENZOIC ACID · 2-(phenylmethylthio)benzoic acid · 2-(phenylmethylsulfanyl)benzoic acid · Benzoic acid, 2-[(phenylmethyl)thio]- · 2-(Benzylsulfanyl)benzenecarboxylic acid
https://huagongshe.com/de/chemical/264182
Identifikatoren & physikalische Daten
| CAS No. | 1531-80-2 |
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| Summenformel | C14H12O2S |
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| Durchschnittliche Molmasse | 244,31 g/mol |
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| Monoisotopische Masse | 244,05580079 g/mol |
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| SMILES | O=C(O)c1ccccc1SCc1ccccc1 |
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| InChIKey | IQMZULGMADGDLC-UHFFFAOYSA-N |
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| PubChem CID | 264182 |
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| ChEMBL | CHEMBL4442818 |
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| EC No. | 878-974-9 |
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| DTXSID | DTXSID20294984 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
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| Polarare Oberfläche (TPSA) | 62,6 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 17 |
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| Formalladung | 0 |
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| Komplexität | 249 |
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| Schmelzpunkt | 180-182°C |
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| Siedepunkt | 406.5±38.0 °C(Predicted) |
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| Dichte | 1.27±0.1 g/cm3(Predicted) |
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| pKa (Säurekonstante) | 3.52±0.36(Predicted) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (100%): 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
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| Gefahrenklasse | IRRITANT |
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