Methyl 2-(2-bromophenyl)acetate

HCID 8063364CAS 57486-69-8

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Grundinformationen

Standard-SMILES: COC(=O)Cc1ccccc1Br
InChIKey: AMVCFIFDMKEIRE-UHFFFAOYSA-N
Summenformel: C9H9BrO2
Durchschnittliche Molmasse: 229,07 g/mol
Monoisotopische Masse: 227,97859163

Namen und Bezeichner

Bevorzugter Name: Methyl 2-(2-bromophenyl)acetate
IUPAC: methyl 2-(2-bromophenyl)acetate
Englischer Name: Methyl 2-(2-bromophenyl)acetate
Summenformel: C9H9BrO2
Molmasse: 229.07

Namen und Synonyme

methyl 2-(2-bromophenyl)acetate57486-69-8DTXSID00429055RefChem:353792DTXCID00379889691-774-4Methyl 2-BromophenylacetateMFCD077794302-bromophenylacetic acid methyl estermethyl (2-bromophenyl)acetate(2-BROMO-PHENYL)-ACETIC ACID METHYL ESTERMethyl 2-(2-bromophenyl);acetate

Weitere Namen anzeigen

2-broMobenzyl acetateMethyl 2-(2-bromophenyl)Methyl o-bromophenylacetate(2-BroMophenyl)Methyl acetateMethyl 2-bromophenylacetate 98%2-(2-bromophenyl) methyl acetateMethyl 2-(2-bromophenyl)acetate 98%

methyl2-BromophenylacetateBenzeneacetic acid, 2-bromo-, methyl estermethyl-2-bromophenylacetateMethyl 2-bromobenzeneacetatemethyl(2-bromophenyl)acetatemethyl ortho-bromophenylacetateSCHEMBL965852SCHEMBL31042998

Datenbank-Bezeichner

CAS: 57486-69-8
PubChem CID: 8063364
DTXSID: DTXSID00429055
EC Number: 691-774-4
Nikkaji: J472.796G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 159

Physikochemische Eigenschaften

Siedepunkt: 264 ℃ · 264℃
Dichte: 1.445 · 1.445
Flammpunkt: 114 ℃ · 114℃
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Aggregatzustand: liquid
Farbe: Pale yellow
InChI: InChI=1S/C9H9BrO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
InChIKey: AMVCFIFDMKEIRE-UHFFFAOYSA-N
SMILES: C1(CC(OC)=O)=CC=CC=C1Br

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 2916399090
hazard_code: Xi
hazard_note: Irritant/Keep Cold

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 2-(2-bromophenyl)acetate is a reagent in the synthesis of 2,3,3a,12b-Tetradehydro Asenapine (T291630). 2,3,3a,12b-Tetradehydro Asenapine is a degredation product of Asenapine (A788000), a combined serotonin (5HT2) and dopamine (D2) receptor antagonist; structurally related to Mianserin. Antipsychotic.