Methyl-2-brompropionat

Methyl 2-bromopropionate

HCID 95576CAS 5445-17-0

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Grundinformationen

Standard-SMILES: COC(=O)C(C)Br
InChIKey: ACEONLNNWKIPTM-UHFFFAOYSA-N
Summenformel: C4H7BrO2
Durchschnittliche Molmasse: 167 g/mol
Monoisotopische Masse: 165,96294156

Namen und Bezeichner

Bevorzugter Name: Methyl 2-bromopropionate
IUPAC: methyl 2-bromopropanoate
Lokaler Name: Methyl-2-brompropionat
Englischer Name: Methyl 2-bromopropionate
Summenformel: C4H7BrO2
Molmasse: 167

Namen und Synonyme

Methyl 2-bromopropionate5445-17-0Methyl 2-bromopropanoatePropanoic acid, 2-bromo-, methyl esterMethyl dl-2-bromopropionate2-Bromopropionic acid methyl esterMethyl alpha-bromopropionateMethyl .alpha.-bromopropionatemethyl 2-bromo-propionatePropionic acid, 2-bromo-, methyl esterMETHYL-2-BROMOPROPIONATENSC-21973

Weitere Namen anzeigen

methyl 2-bromoacrylate2-BROMOPROPIONATE2-Bromopropi2-MethylbroMide2-BromopropionicDL-a-bromopropionateMethyl 2-broMopropion

methyl2-bromopropionateEINECS 226-642-3MFCD00000143NSC 21973methyl bromopropanoatemethyl bromopropionatemethyl2-bromopropanoatemethyl 2-brompropanoate

Datenbank-Bezeichner

CAS: 5445-17-0
PubChem CID: 95576
DTXSID: DTXSID90884159
UNII: T9W59FP8ZN
EC Number: 226-642-3
Nikkaji: J125.368I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 72,1

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Esters

Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 177 · 177-180 °C(Solv: water (7732-18-5))
Siedepunkt: 51 °C/19 · 51 °C/19 mmHg (lit.)
Dichte: 1.497 g/mL · 1.497 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.451(lit.)
Flammpunkt: 125 °F · 125 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: water: insoluble
Aggregatzustand: Liquid
Farbe: Clear colorless to slightly yellow
Wasserlöslichkeit: Immiscible
BRN: 1720592 · 1720592
InChI: 1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3
InChIKey: ACEONLNNWKIPTM-UHFFFAOYSA-N
SMILES: COC(=O)C(C)Br
CAS Datenbank: 5445 · 5445-17-0(CAS DataBase Reference)
NIST chemische Informationen: 2 · Propanoic acid, 2-bromo-, methyl ester(5445-17-0)
EPA chemische Informationen: 2 · Methyl 2-bromopropionate (5445-17-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

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

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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

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

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

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2920 8/PG 2
hs_code: 29159080
risk_code: 10-34-36/37-36/37/38
hazard_code: C,Xi
safety_code: 16-26-27-36/37/39-45-37/39
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Dam. 1Flam. Liq. 3Skin Corr. 1BSTOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPropanoic acid, 2-bromo-, methyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl 2-bromopropionate was used as initiator during the synthesis of polymer brushes with single-walled carbon nanotubes as backbones. It was used as starting reagent for the synthesis of 2-18F-fluoropropionic acid, positron emission tomography imaging agent for prostate cancer.