Benzeneacetic acid, alpha-bromo-, methyl ester

HCID 137806CAS 3042-81-7

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Grundinformationen

Standard-SMILES: COC(=O)C(Br)c1ccccc1
InChIKey: NHFBYYMNJUMVOT-UHFFFAOYSA-N
Summenformel: C9H9BrO2
Durchschnittliche Molmasse: 229,07 g/mol
Monoisotopische Masse: 227,97859

Namen und Bezeichner

Bevorzugter Name: Benzeneacetic acid, alpha-bromo-, methyl ester
IUPAC: methyl 2-bromo-2-phenylacetate
Englischer Name: Methyl alpha-bromophenylacetate
Summenformel: C9H9BrO2
Molmasse: 229.07

Namen und Synonyme

3042-81-7methyl 2-bromo-2-phenylacetateBenzeneacetic acid, alpha-bromo-, methyl esterDTXSID501268424NSC 243708RefChem:562915DTXCID801699056608-480-9Methyl alpha-bromophenylacetateMethyl Bromo(phenyl)acetateMethyl bromophenylacetate37167-62-7

Weitere Namen anzeigen

Methyl α-BromophenylacetateMethyl α-altropyranoside(2RS,3RS)-α-L-LyxopyranosideMethyl α-broMo acid-Bromophenylacetate-Cyclopentylmandelate4-(Methoxy-d3)-αMethylbromophenylacetate

Methylalpha-bromophenylacetateMFCD00013535methyl a-bromophenylacetatealpha-Bromophenylacetic Acid Methyl EsterMethyl .alpha.-bromophenylacetateMethyl .alpha.-bromo-.alpha.-phenylacetatemethyl 2-phenyl-2-bromoacetatePhenyl-bromessigsaure-methylester

Datenbank-Bezeichner

CAS: 3042-81-7
PubChem CID: 137806
DTXSID: DTXSID501268424
EC Number: 608-480-9
Nikkaji: J104.744B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 153

Physikochemische Eigenschaften

Siedepunkt: 113 °C3 · 113 °C3 mm Hg(lit.)
Dichte: 1.46 g/mL · 1.46 g/mL at 20 °C(lit.)
Brechungsindex: 20 · n20/D 1.554
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Light orange to Yellow
BRN: 1102743 · 1102743
InChI: 1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKey: NHFBYYMNJUMVOT-UHFFFAOYSA-N
SMILES: COC(=O)C(Br)c1ccccc1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 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 53 reports by companies from 3 notifications to the ECHA C&L Inventory.；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

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

Sicherheitsdaten

wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29163990
risk_code: 36/37/38-34
hazard_code: C
safety_code: 26-36/39-45-36/37/39
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl α-bromophenylacetate may be used as initiator during ESR study of atom transfer radical polymerization (ATRP) of methyl methacrylate (MMA) and ethylene glycol dimethacrylate (EGDMA). It may be used as reagent in the homopolymerization of MMA in supercritical carbon dioxide.