Ethyl-7-bromheptanoat

Ethyl 7-bromoheptanoate

HCID 122490CAS 29823-18-5

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Grundinformationen

Standard-SMILES: CCOC(=O)CCCCCCBr
InChIKey: OOBFNDGMAGSNKA-UHFFFAOYSA-N
Summenformel: C9H17BrO2
Durchschnittliche Molmasse: 237,13 g/mol
Monoisotopische Masse: 236,04119188

Namen und Bezeichner

Bevorzugter Name: Ethyl 7-bromoheptanoate
IUPAC: ethyl 7-bromoheptanoate
Lokaler Name: Ethyl-7-bromheptanoat
Englischer Name: Ethyl 7-bromoheptanoate
Summenformel: C9H17BrO2
Molmasse: 237.13

Namen und Synonyme

Ethyl 7-bromoheptanoate7-Bromoheptanoic Acid Ethyl EsterHeptanoic acid, 7-bromo-, ethyl esterM5QR4GAP1SOOBFNDGMAGSNKA-UHFFFAOYSA-EINECS 249-883-6UNII-M5QR4GAP1SEC 249-883-6AI3-36604DTXSID80183961TIANEPTINE SODIUM IMPURITY A [EP IMPURITY]TIANEPTINE SODIUM IMPURITY A (EP IMPURITY)

Weitere Namen anzeigen

CHEMPACIFIC 43805Ethyl 7-bromoenanthateETHYL W-BROMOHEPTANOATETianeptine EP Impurity A7-Bromo Ethyl heptanoate7-bromo-2-ethylheptanoateTianeptine impurity A CRS

RefChem:138851DTXCID20106452249-883-6InChI=1/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H329823-18-5ETHYL-7-BROMOHEPTANOATEMFCD00037103C9H17BrO2

Datenbank-Bezeichner

CAS: 29823-18-5
PubChem CID: 122490
DTXSID: DTXSID80183961
UNII: M5QR4GAP1S
EC Number: 249-883-6
Nikkaji: J286.970E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 8
Schwere Atome: 12
Formalladung: 0
Komplexität: 115

Physikochemische Eigenschaften

Schmelzpunkt: 29 °C · 29 °C (lit.)
Siedepunkt: 112 °C/5 · 112 °C/5 mmHg (lit.)
Dichte: 1.217 g/mL · 1.217 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.459(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
Farbe: Colorless to Almost colorless
InChI: InChI=1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3
InChIKey: OOBFNDGMAGSNKA-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CCCCCCBr
CAS Datenbank: 29823 · 29823-18-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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: 13-10-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16536

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 2915907098
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenEthyl 7-bromoheptanoate may be used in the following studies:As a starting material in the synthesis of benzyl 7-iodoheptanoate.As one of the reactant in the synthesis of diethyl 7,7′-(2,5-diiodo-1,4-phenylene)bis(oxy)diheptanoate.As one of the reagent in the synthesis of CarnDOD-7C, a carnitine-derived nitrone.As an alkylating agent in the alkylation of ethyl 3-oxoglutarate to form 2-(6-ethoxycarbonylhexyl)-3-oxoglutarate.Synthesis of 1-substituted cyclopentadiene by alkylating lithium cyclopentadienide.5