4-(ブロモメチル)ベンゼン酢酸フェナシル

Methyl 2-(4-(bromomethyl)phenyl)acetate

HCID 11770640CAS 7398-42-7

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)Cc1ccc(CBr)cc1
InChIKey: APXOMRFLJBRHNX-UHFFFAOYSA-N
分子式: C10H11BrO2
平均分子量: 243.1 g/mol
単同位体質量: 241.99424169

名称と識別子

優先名称: Methyl 2-(4-(bromomethyl)phenyl)acetate
IUPAC: methyl 2-[4-(bromomethyl)phenyl]acetate
現地名: 4-(ブロモメチル)ベンゼン酢酸フェナシル
英語名: 4-(Bromomethyl)phenylaceticacidphenacylester
分子式: C10H11BrO2
分子量: 243.1

名称と別名

Methyl 2-(4-(bromomethyl)phenyl)acetateMethyl 2-[4-(bromomethyl)phenyl]acetateRefChem:813437811-381-57398-42-7Methyl 4-(bromomethyl)phenylacetateMFCD077830304-(Bromomethyl)phenylaceticacidphenacylesterMethyl [4-(bromomethyl)phenyl]acetate(4-Bromomethylphenyl)acetic acid methyl esterBenzeneacetic acid, 4-(bromomethyl)-, methyl ester(4-Bromomethyl-phenyl)-acetic acid methyl ester

名称をさらに表示

フェナシル=p-(ブロモメチル)フェニルアセタートp-(ブロモメチル)フェニル酢酸フェナシル4-(ブロモメチル)フェニル酢酸フェナシル4-(ブロモメチル)ベンゼン酢酸フェナシル4‐(ブロモメチル)フェニル酢酸メチル4-(ブロモメチル)フェニル酢酸メチル2-オキソ-2-フェニルエチル 2-[4-(ブロモメチル)フェニル]アセタートLoxoprofen Impurity 112Methyl 2-(4-(bromomethyl)Methyl4-(bromomethyl)phenylacetate98%Phenacyl=p-(bromomethyl)phenylacetateMethyl 4-(bromomethyl)phenylacetate 98%Bromomethylphenylaceticacidphenacylester4-bromethylphenylacetic acidmethyl ester4-(BroMoMethyl)benzeneacetic acid Methyl esterp-(Bromomethyl)phenylacetic acid phenacyl ester

Methyl2-(4-(bromomethyl)phenyl)acetateSCHEMBL334884methyl 4-bromomethylphenylacetateDTXSID30472231APXOMRFLJBRHNX-UHFFFAOYSA-NCS-M2747methyl (4-bromomethyl-phenyl)acetatemethyl[4-(bromomethyl)phenyl]acetate

データベース識別子

CAS: 7398-42-7
PubChem CID: 11770640
DTXSID: DTXSID30472231
EC Number: 811-381-5

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: 4
重原子数: 13
形式電荷: 0
複雑度: 162

物理化学的性質

沸点: 290.6 · 290.6±20.0 °C(Predicted)
比重(密度): 1.415 · 1.415±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: White wooly crystalline solid
InChI: InChI=1S/C10H11BrO2/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5H,6-7H2,1H3
InChIKey: APXOMRFLJBRHNX-UHFFFAOYSA-N
SMILES: C1(CC(OC)=O)=CC=C(CBr)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 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 CategoriesAcute Tox. 4 (66.7%)

安全データ

hs_code: 2916399090

化学と産業

応用分野 · 1 件

使用4-(Bromomethyl)phenylaceticacidphenacylester is used in the laboratory for the detection of protein-protein interactions. It can be conjugated to a protein target, such as human serum albumin, and then used as a hydrogen bond donor in an assay.