Methyl 6-Bromohexanoate

HCID 4170292CAS 14273-90-6

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Grundinformationen

Standard-SMILES: COC(=O)CCCCCBr
InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N
Summenformel: C7H13BrO2
Durchschnittliche Molmasse: 209,08 g/mol
Monoisotopische Masse: 208,00989176

Namen und Bezeichner

Bevorzugter Name: Methyl 6-Bromohexanoate
IUPAC: methyl 6-bromohexanoate
Englischer Name: Methyl 6-bromohexanoate
Summenformel: C7H13BrO2
Molmasse: 209.08

Namen und Synonyme

Methyl 6-bromohexanoate14273-90-6DTXSID60400224RefChem:157718DTXCID60351080604-307-66-bromohexanoic acid methyl esterMFCD00187528methyl 6-bromo-hexanoateSCHEMBL262856-bromo-hexanoic acid methyl ester6-Bromo-henxanoic acid methyl ester

Weitere Namen anzeigen

Bromo-6-methylaniline6-Methyl broMide has been6-bromo-2-methylhexanoate6-bromoacetate methyl esterMethyl 6-bromohexanoate 98%Methyl 6-bromohexanoate, 96+%Methyl 6-broMohexanoate, 96+% 5GR

CS-W015176AS-17534SY018348Methyl6-BromohexanoateHexanoic acid, 6-bromo-, methyl estermethyl 6-bromocaproateAMY17985FT-0628687

Datenbank-Bezeichner

CAS: 14273-90-6
PubChem CID: 4170292
DTXSID: DTXSID60400224
EC Number: 604-307-6
Nikkaji: J26.263C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 6
Schwere Atome: 10
Formalladung: 0
Komplexität: 93,6

Physikochemische Eigenschaften

Siedepunkt: 150 °C/50mmHg · 150°C/50mmHg
Dichte: 1.316 · 1.316
Brechungsindex: 1.46 · 1.46
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Liquid
Farbe: Clear colorless to pale yellow
InChI: InChI=1S/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCCBr
CAS Datenbank: 14273 · 14273-90-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Sicherheitsdaten

hs_code: 29159000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 6-bromohexanoate serves as an alkylating reagent that reacts with dimethyl iminodiacetate in dry acetonitrile under nitrogen to afford the IDA triester[6]. It also acts as an alkylating agent in the preparation of pyrimidine-based hydroxamic acids, where 2-(alkylthio)pyrimidin-4(3H)-ones are alkylated with the ester and the resulting esters are converted to hydroxamic acids by aminolysis with hydroxylamine[7].