Methyl-4-brombutyrat

Methyl 4-bromobutyrate

HCID 107604CAS 4897-84-1

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Grundinformationen

Standard-SMILES: COC(=O)CCCBr
InChIKey: QAWFLJGZSZIZHO-UHFFFAOYSA-N
Summenformel: C5H9BrO2
Durchschnittliche Molmasse: 181,03 g/mol
Monoisotopische Masse: 179,97859

Namen und Bezeichner

Bevorzugter Name: Methyl 4-bromobutyrate
IUPAC: methyl 4-bromobutanoate
Lokaler Name: Methyl-4-brombutyrat
Englischer Name: Methyl 4-bromobutyrate
Summenformel: C5H9BrO2
Molmasse: 181.03

Namen und Synonyme

Methyl 4-bromobutyrate4897-84-1EINECS 225-523-3DTXSID50197651RefChem:816295DTXCID10120142225-523-3methyl 4-bromobutanoateBr-C3-methyl ester4-Bromobutyric Acid Methyl EsterMETHYL-4-BROMOBUTYRATEMFCD00041482

Weitere Namen anzeigen

Br(CH2)3C(O)OCH34-broMo butyrate4-bromopentanoateMethyl 4-broMobutyraMethl 4-broMobutyrateMETHYL 4-BROMO-N-BUTYRATEM**Methyl 4-bromobutyrate

Butanoic acid, 4-bromo-, methyl ester4-bromo-butyric acid methyl ester4-bromobutanoic acid methyl esterButyric acid, 4-bromo-, methyl esterMethyl gamma-bromobutyrate5RA3LF2EYNSCHEMBL260980orb1690499

Datenbank-Bezeichner

CAS: 4897-84-1
PubChem CID: 107604
DTXSID: DTXSID50197651
UNII: 5RA3LF2EYN
EC Number: 225-523-3
Nikkaji: J26.261G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 8
Formalladung: 0
Komplexität: 72

Physikochemische Eigenschaften

Schmelzpunkt: 175 · 175-190 °C
Siedepunkt: 186 · 186-187 °C
Dichte: 1.434 · 1.434
Brechungsindex: 1.462 · 1.4620
Flammpunkt: 186 · 186-187°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Liquid
Wichte: 1.434 · 1.434
Farbe: Clear colorless to pale yellow
Wasserlöslichkeit: insoluble
BRN: 1745618 · 1745618
InChI: InChI=1S/C5H9BrO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
InChIKey: QAWFLJGZSZIZHO-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCBr
CAS Datenbank: 4897 · 4897-84-1(CAS DataBase Reference)
NIST chemische Informationen: 4 · Methyl 4-bromobutyrate(4897-84-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (30%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.