Methyl 2-(4-bromophenyl)acetate

HCID 316783CAS 41841-16-1

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Grundinformationen

Standard-SMILES: COC(=O)Cc1ccc(Br)cc1
InChIKey: QHJOWSXZDCTNQX-UHFFFAOYSA-N
Summenformel: C9H9BrO2
Durchschnittliche Molmasse: 229,07 g/mol
Monoisotopische Masse: 227,97859163

Namen und Bezeichner

Bevorzugter Name: Methyl 2-(4-bromophenyl)acetate
IUPAC: methyl 2-(4-bromophenyl)acetate
Englischer Name: Methyl 4-bromophenylacetate
Summenformel: C9H9BrO2
Molmasse: 229.07

Namen und Synonyme

methyl 2-(4-bromophenyl)acetateRefChem:813486688-432-141841-16-1Methyl 4-Bromophenylacetate4-Bromophenylacetic acid methyl esterMethyl (4-bromophenyl)acetate4-Bromophenyl acetic acid methyl esterMFCD001268442-(4-bromophenyl)acetic acid methyl esterMethyl 4-bromobenzeneacetatemethyl2-(4-bromophenyl)acetate

Weitere Namen anzeigen

NSC 245163ASISCHEM D13381Aprocitentan Impurity 32Methyl 4-bromophenylaceta...4 - broMobenzene Methyl acetateMethyl 4-BroMophenylacetate, 97+%methyl 2-(4-bromophenyl)ethanoate

CS-M1488AB3932NSC-245163(4-bromophenyl)-acetic acid methylester4-Bromobenzeneacetic acid, methyl esterSY021204Z18830099(4-bromophenyl)acetic acid methyl ester

Datenbank-Bezeichner

CAS: 41841-16-1
PubChem CID: 316783
DTXSID: DTXSID80311762
UNII: G3YH3999ME
EC Number: 688-432-1
Nikkaji: J472.791F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 113 · 113-114 °C
Siedepunkt: 138 · 138-140 °C(Press: 13 Torr)
Dichte: 1.445 · 1.445±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Ethyl Acetate
Aggregatzustand: Oil
Farbe: Clear Colorless to Pale Yellow
InChI: InChI=1S/C9H9BrO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKey: QHJOWSXZDCTNQX-UHFFFAOYSA-N
SMILES: C1(CC(OC)=O)=CC=C(Br)C=C1
CAS Datenbank: 41841 · 41841-16-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.