2-ブロモベンゼン酢酸メチル

Methyl 2-(2-bromophenyl)acetate

HCID 8063364

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部分構造検索類似構造を探す

基本情報

CAS: 57486-69-8
標準SMILES: COC(=O)Cc1ccccc1Br
InChIKey: AMVCFIFDMKEIRE-UHFFFAOYSA-N
分子式: C9H9BrO2
平均分子量: 229.07 g/mol
単同位体質量: 227.97859163

名称と識別子

優先名称: Methyl 2-(2-bromophenyl)acetate
IUPAC: methyl 2-(2-bromophenyl)acetate
現地名: 2-ブロモベンゼン酢酸メチル
英語名: Methyl 2-(2-bromophenyl)acetate
分子式: C9H9BrO2
分子量: 229.07

名称と別名

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

名称をさらに表示

2-ブロモフェニル酢酸メチル2-(2-ブロモフェニル)酢酸メチル(2-ブロモフェニル)酢酸メチル2-ブロモベンゼン酢酸メチルメチル 2-(2-ブロモフェニル)アセタート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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.4
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 159

物理化学的性質

沸点: 264 ℃ · 264℃
比重(密度): 1.445 · 1.445
闪点: 114 ℃ · 114℃
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
外見: liquid
色: 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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

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

化学と産業

応用分野 · 1 件

使用Methyl 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.