Diethylbrommalonat

Diethyl bromomalonate

HCID 69637CAS 685-87-0

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Grundinformationen

Standard-SMILES: CCOC(=O)C(Br)C(=O)OCC
InChIKey: FNJVDWXUKLTFFL-UHFFFAOYSA-N
Summenformel: C7H11BrO4
Durchschnittliche Molmasse: 239,06 g/mol
Monoisotopische Masse: 237,98407093

Namen und Bezeichner

Bevorzugter Name: Diethyl bromomalonate
IUPAC: diethyl 2-bromopropanedioate
Lokaler Name: Diethylbrommalonat
Englischer Name: Diethyl bromomalonate
Summenformel: C7H11BrO4
Molmasse: 239.06

Namen und Synonyme

Diethyl bromomalonate685-87-0Diethyl 2-bromomalonateBromomalonic acid diethyl esterEthyl bromomalonatediethyl 2-bromopropanedioate1,3-diethyl 2-bromopropanedioatePropanedioic acid, bromo-, diethyl esterPropanedioic acid, 2-bromo-, 1,3-diethyl esterdiethyl bromopropanedioateMalonic acid, bromo-, diethyl esterMFCD00009138

Weitere Namen anzeigen

DiethylbrommalonatRARECHEM AL BI 0815Diethyl bromalonateDiethylebromomalonateBROMO DIETHYL MALONATE

.alpha.-Bromomalonic esterDiethyl .alpha.-bromomalonateUN4643QTM3NSC-1985BR12752-bromo-propanedioic acid diethyl esterDiethylbromomalonateDiethyl2-bromomalonate

Datenbank-Bezeichner

CAS: 685-87-0
PubChem CID: 69637
DTXSID: DTXSID9060992
UNII: UN4643QTM3
EC Number: 211-683-1
Nikkaji: J134.655E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 12
Formalladung: 0
Komplexität: 151

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials PropertiesRefractive index

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

Physikochemische Eigenschaften

Schmelzpunkt: -54 °C · -54°C
Siedepunkt: 233 · 233-235 °C (lit.)
Dichte: 1.402 g/mL · 1.402 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.451(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform, Hexanes
Aggregatzustand: Liquid
pka: 9.29 · 9.29±0.46(Predicted)
Wichte: 1.402 · 1.402
Farbe: Clear colorless to slightly yellow
Wasserlöslichkeit: Does not mix well with water.
BRN: 509768 · 509768
InChI: 1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
InChIKey: FNJVDWXUKLTFFL-UHFFFAOYSA-N
SMILES: CCOC(=O)C(Br)C(=O)OCC
CAS Datenbank: 685 · 685-87-0(CAS DataBase Reference)
EPA chemische Informationen: 2 · Propanedioic acid, 2-bromo-, 1,3-diethyl ester (685-87-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationDiethyl bromomalonate: 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]

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

F: 19
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29171900
risk_code: 34
hazard_code: C
hazard_note: Corrosive/Lachrymator
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPropanedioic acid, 2-bromo-, 1,3-diethyl ester: ACTIVE

Anwendungen

VerwendenDiethyl Bromomalonate is a chemical constituent of the asymmetric cyclopropanation of chalcones. Also used in the preparation of nanaplatforms for NIR imaging-guided photodynamic therapy of cancer cel ls.