Ethyl-2-brompropionat

Ethyl 2-bromopropionate

HCID 79040CAS 41978-69-2

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Grundinformationen

Standard-SMILES: CCOC(=O)C(C)Br
InChIKey: ARFLASKVLJTEJD-UHFFFAOYSA-N
Summenformel: C5H9BrO2
Durchschnittliche Molmasse: 181,03 g/mol
Monoisotopische Masse: 179,97859

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-bromopropionate
IUPAC: ethyl 2-bromopropanoate
Lokaler Name: Ethyl-2-brompropionat
Englischer Name: Ethyl 2-bromopropionate
Summenformel: C5H9BrO2
Molmasse: 181.03

Namen und Synonyme

Ethyl 2-bromopropionate535-11-5Ethyl 2-bromopropanoateEthyl alpha-bromopropionatePropanoic acid, 2-bromo-, ethyl esterEthyl-2-bromopropionate2-Bromopropanoic acid ethyl ester2-Bromopropionic Acid Ethyl Esteralpha-Bromopropionic acid ethyl esterMFCD00000144NSC 675341978-69-2

Weitere Namen anzeigen

DL-ETHYL 2-BROMOPROPIONATEEthyl 2-broMopropionEthyl-bromopropanoateEthyl 2-bromopropioteEthyl a-bromopropionateFlurbiprofen impurity ⅡSacubitril Impurity 1122-Bromopropionate ethyl

Ethyl .alpha.-bromopropanoateEthyl .alpha.-bromopropionate2-Bromopropanoic acid, ethyl esterEthyl dl-2-bromopropionatePropionic acid, 2-bromo-, ethyl esterCDA70611LZNSC-6753.alpha.-Bromopropionic acid ethyl ester

Datenbank-Bezeichner

CAS: 41978-69-2、535-11-5
PubChem CID: 79040
DTXSID: DTXSID90871746
UNII: CDA70611LZ
EC Number: 208-609-5、255-601-2
Nikkaji: J60.782G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 82

Experimentelle und physikochemische Eigenschaften

Physical DescriptionLiquid with a sharp pungent odor; Yellows on light exposure; [Merck Index] Clear light yellow liquid; [Sigma-Aldrich MSDS]

Kovats Retention Index · 3 Einträge

906；909；907

931

1327；1340

Physikochemische Eigenschaften

Schmelzpunkt: 25 °C · <25 °C
Siedepunkt: 156 · 156-160 °C (lit.)
Dichte: 1.394 g/mL · 1.394 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.446(lit.)
Flammpunkt: 125 °F · 125 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid
Farbe: Clear colorless to very slightly yellow
Wasserlöslichkeit: Immiscible
Merck: 14 · 14,3772
BRN: 773920 · 773920
Dielectric constant: 9.3 · 9.3000000000000007
Stabilität: Corrosive
InChI: 1S/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
InChIKey: ARFLASKVLJTEJD-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C)Br
CAS Datenbank: 535 · 535-11-5(CAS DataBase Reference)
NIST chemische Informationen: 2 · Propanoic acid, 2-bromo-, ethyl ester(535-11-5)
EPA chemische Informationen: 2 · Propanoic acid, 2-bromo-, ethyl ester (535-11-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (10.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (69.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H335 (12.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P330, P332+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 66 reports by companies from 8 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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Propanoic acid, 2-bromo-, ethyl ester

Status: Active Update: 10-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23965

Ethyl 2-bromopropionate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract; [Sigma-Aldrich MSDS] See Methyl dichloroacetate.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (10.6%)；Skin Corr. 1B (69.7%)；Skin Irrit. 2 (13.6%)；STOT SE 3 (12.1%)