8-Bromooctanoic acid

HCID 548275CAS 17696-11-6

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Grundinformationen

Standard-SMILES: O=C(O)CCCCCCCBr
InChIKey: BKJFDZSBZWHRNH-UHFFFAOYSA-N
Summenformel: C8H15BrO2
Durchschnittliche Molmasse: 223,11 g/mol
Monoisotopische Masse: 222,02554182

Namen und Bezeichner

Bevorzugter Name: 8-Bromooctanoic acid
IUPAC: 8-bromooctanoic acid
Englischer Name: 8-Bromooctanoic acid
Summenformel: C8H15BrO2
Molmasse: 223.11

Namen und Synonyme

8-Bromooctanoic acid17696-11-6Octanoic acid, 8-bromo-DTXSID40338314RefChem:106975DTXCID10289400605-788-5BKJFDZSBZWHRNH-UHFFFAOYSA-N8-Bromocaprylic acidMFCD00004430BR10998-bromo octanoic acid

Weitere Namen anzeigen

8-bromooctanoate8-bromooctanoic8-broMo bitternessi-bromocaprylic acid8-Bromooxtanoic acid8-BROMO-N-OCTANOIC ACID8-BROMOOCTANOIC ACID 97%

8-Bromooctanoicacid8-bromo-octanoic acid8-Bromooctanoic acid, 97%SCHEMBL329076AKOS015836155CS-W007700FB19274HY-W007700

Datenbank-Bezeichner

CAS: 17696-11-6
PubChem CID: 548275
DTXSID: DTXSID40338314
EC Number: 605-788-5
Nikkaji: J236.454I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 7
Schwere Atome: 11
Formalladung: 0
Komplexität: 104

Physikochemische Eigenschaften

Schmelzpunkt: 35 · 35-37 °C (lit.)
Siedepunkt: 147 · 147-150 °C/2 mmHg (lit.)
Dichte: 1.3542 · 1.3542 (rough estimate)
Brechungsindex: 1.4613 · 1.4613 (estimate)
Flammpunkt: 110 °C · >110°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 4.77 · 4.77±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to cream
Wasserlöslichkeit: Slightly soluble in water.
BRN: 1756103 · 1756103
Stabilität: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
InChI: 1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
InChIKey: MGNYXDGTMBBEHE-UHFFFAOYSA-N
SMILES: OC(CCCCCCCBr)=O
LogP: 2.76 · 2.76
CAS Datenbank: 17696 · 17696-11-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 01-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32445

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29159000
risk_code: 34
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden8-Bromooctanoic acid is used in the synthesis of 8-(N-Methyl-4,4'-bipyridinyl)- octanoic acid. 8-Mercaptooctanoic acid was prepared from 8-bromooctanoic acid.