HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Bromhexansure
BROMOHEXANOIC ACID · 2-BROMOHEXANOIC ACID · 2-bromocaproic · 2-BROMOHEXANOATE · 2-bromo-hexanoicaci · DL-2-Bromohexanoic a · DL-2-Bromohexanoicaci · DL-a-Bromocaproic acid
Identifikatoren & physikalische Daten
| CAS No. | 616-05-7 |
|---|---|
| Summenformel | C6H11BrO2 |
| Durchschnittliche Molmasse | 195,05 g/mol |
| Monoisotopische Masse | 193,99424169 g/mol |
| SMILES | CCCCC(Br)C(=O)O |
| InChIKey | HZTPKMIMXLTOSK-UHFFFAOYSA-N |
| PubChem CID | 12013 |
| EC No. | 210-461-1 |
| DTXSID | DTXSID50883244 |
| Lokaler Name | 2-Bromhexansure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 93,1 |
| Schmelzpunkt | 4 °C |
| Siedepunkt | 136-138 °C/18 mmHg (lit.) |
| Dichte | 1.37 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.472(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | alcohol: soluble(lit.) |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 2.97±0.21(Predicted) |
| Farbe | Clear light brown to brown |
| Merck | 14,1415 |
| BRN | 1721762 |
| InChI | 1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9) |
| InChIKey | HZTPKMIMXLTOSK-UHFFFAOYSA-N |
| SMILES | CCCCC(Br)C(O)=O |
| CAS Datenbank | 616-05-7(CAS DataBase Reference) |
| NIST chemische Informationen | Hexanoic acid, 2-bromo-(616-05-7) |
| EPA chemische Informationen | 2-Bromohexanoic acid (616-05-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302+H312+H332 (32.6%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P308+P316, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 86 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (93%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3265 8/PG 2 |
| Zollcode | 29159000 |
| R-Sätze (R) | 20/21/22-34-22 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
2-Bromohexanoic acid was used as an internal standard in the determination of trans,trans-muconic acid (t,t-MA) in urine by GC-MS method.