HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Brombenzoesure
2-bromobenzoate · 2-Bromobenzoic aicd · 2-Bromobenzoic · O-BROMOBENZOIC ACID · EINECS2 · Pramipexol 61 · bromobenzoicacid · 2-Brombenzoesure
Identifikatoren & physikalische Daten
| CAS No. | 25638-04-4 |
|---|---|
| Summenformel | C7H5BrO2 |
| Durchschnittliche Molmasse | 201,02 g/mol |
| Monoisotopische Masse | 199,94729 g/mol |
| SMILES | O=C(O)c1ccccc1Br |
| InChIKey | XRXMNWGCKISMOH-UHFFFAOYSA-N |
| PubChem CID | 6940 |
| ChEMBL | CHEMBL115950 |
| EC No. | 201-848-6 |
| DTXSID | DTXSID3038690 |
| Lokaler Name | 2-Brombenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 136 |
| Dampfdruck | 0.000827 [mmHg]>1 mm Hg ( 20 °C) |
| Physical Description | Beige crystalline solid[Sigma-Aldrich MSDS] |
| Kovats Retention Index | 1459 |
| Schmelzpunkt | 147-150 °C (lit.) |
| Siedepunkt | 86 °C(Press: 4-5 Torr) |
| Dichte | 1,929 g/cm3 |
| Brechungsindex | 1.6080 (estimate) |
| Flammpunkt | >100°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 95% ethanol: soluble100mg/mL, clear, colorless to yellowslightly soluble |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 2.84(at 25℃) |
| Farbe | White to light yellow or beige |
| BRN | 971266 |
| InChI | 1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) |
| InChIKey | XRXMNWGCKISMOH-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1Br |
| CAS Datenbank | 88-65-3(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2-bromo-(88-65-3) |
| EPA chemische Informationen | 2-Bromobenzoic acid (88-65-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (94%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2-bromo-Benzoic acid, 2-bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Oral lethal-dose (rat) > 500 mg/kg[RTECS] A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] See o-Chlorobenzoic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (80%)Skin Irrit. 2 (98%)Eye Irrit. 2 (100%)STOT SE 3 (94%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | DG4448035 |
| R-Sätze (R) | 36/37/38-36-37/38-22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-24/25-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
2-Bromobenzoic acid was used in the synthesis of new zinc(II) 2-bromobenzoate complex compounds. It was used as the starting reagent in the synthesis of hemilabile benzimidazolyl phosphine ligands.