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HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 57799485Erstellt: 31. Oktober 2026

4-Bromo-2-(cyanomethyl)benzoic acid

4-BroMo-2-(cyanoMethyl)benzoic acid · Benzoic acid, 4-bromo-2-(cyanomethyl)-

https://huagongshe.com/de/chemical/57799485

Molekülstruktur von 4-Bromo-2-(cyanomethyl)benzoic acid

Identifikatoren & physikalische Daten

CAS No.942935-70-8
SummenformelC9H6BrNO2
Durchschnittliche Molmasse240,05 g/mol
Monoisotopische Masse238,95819 g/mol
SMILESN#CCc1cc(Br)ccc1C(=O)O
InChIKeyCNICEBGPOTZLOV-UHFFFAOYSA-N
PubChem CID57799485
EC No.894-069-1
DTXSIDDTXSID20727949

Chemische & physikalische Eigenschaften

XLogP1,8
Polarare Oberfläche (TPSA)61,1
H-Brücken-Donoren1
H-Brücken-Akzeptoren3
Frei drehbare Bindungen2
Schwere Atome13
Formalladung0
Komplexität245
Aggregatzustandsolid
InChI1S/C9H6BrNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13)
InChIKeyCNICEBGPOTZLOV-UHFFFAOYSA-N
SMILESOC(C1=CC=C(C=C1CC#N)Br)=O

Sicherheit & Vorschriften

GHS-EinstufungDangerH301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and CategoriesAcute Tox. 3 (50%)
Lagerklasse6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
GefahrenklasseAcute Tox. 3 Oral