Methyl-5-bromvalerat

Methyl 5-bromovalerate

HCID 79557CAS 5454-83-1

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Grundinformationen

Standard-SMILES: COC(=O)CCCCBr
InChIKey: RAVVJKCSZXAIQP-UHFFFAOYSA-N
Summenformel: C6H11BrO2
Durchschnittliche Molmasse: 195,05 g/mol
Monoisotopische Masse: 193,99424169

Namen und Bezeichner

Bevorzugter Name: Methyl 5-bromovalerate
IUPAC: methyl 5-bromopentanoate
Lokaler Name: Methyl-5-bromvalerat
Englischer Name: Methyl 5-bromovalerate
Summenformel: C6H11BrO2
Molmasse: 195.05

Namen und Synonyme

Methyl 5-bromovalerateMethyl 5-bromopentanoatePentanoic acid, 5-bromo-, methyl esterEINECS 226-709-7NSC 23228Br(CH2)4C(O)OCH3DTXSID4063907RAVVJKCSZXAIQP-UHFFFAOYSA-RefChem:157680DTXCID3041744226-709-7InChI=1/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3

Weitere Namen anzeigen

5-broMo-Methyl E5-broMo-pentanoateMETHYL 5-BROMVALERATEMethyl 5-bromoacetateMethyl5-Bromovalerate>Methyl5-bromovalerate,97%Methyl 5-broMovalerate 97%

RAVVJKCSZXAIQP-UHFFFAOYSA-N5454-83-15-Bromovaleric acid methyl esterMFCD00000265methyl-5-bromovalerate5-bromopentanoic acid methyl esterMethyl omega-bromopentanoateMethyl .omega.-bromopentanoate

Datenbank-Bezeichner

CAS: 5454-83-1
PubChem CID: 79557
DTXSID: DTXSID4063907
EC Number: 226-709-7
Nikkaji: J102.135D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 9
Formalladung: 0
Komplexität: 83,1

Physikochemische Eigenschaften

Siedepunkt: 79 · 79-80°C 4mm
Dichte: 1.363 g/mL · 1.363 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.463(lit.)
Flammpunkt: 211 °F · 211 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Liquid
Wichte: 1.363 · 1.363
Farbe: Clear colorless to brown
Wasserlöslichkeit: Slightly soluble in water.
BRN: 1749649 · 1749649
InChI: InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKey: RAVVJKCSZXAIQP-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCBr
CAS Datenbank: 5454 · 5454-83-1(CAS DataBase Reference)
EPA chemische Informationen: 5 · Methyl 5-bromovalerate (5454-83-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPentanoic acid, 5-bromo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)