3-ブロモフェニル酢酸メチル

Methyl 2-(3-bromophenyl)acetate

HCID 11746402CAS 150529-73-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)Cc1cccc(Br)c1
InChIKey: ULSSGHADTSRELG-UHFFFAOYSA-N
分子式: C9H9BrO2
平均分子量: 229.07 g/mol
単同位体質量: 227.97859

名称と識別子

優先名称: Methyl 2-(3-bromophenyl)acetate
IUPAC: methyl 2-(3-bromophenyl)acetate
現地名: 3-ブロモフェニル酢酸メチル
英語名: (3-BROMOPHENYL)ACETIC ACID METHYL ESTER
分子式: C9H9BrO2
分子量: 229.07

名称と別名

Methyl 2-(3-bromophenyl)acetate150529-73-0Methyl 3-bromophenylacetateDTXSID40471755RefChem:813380DTXCID50422571604-742-1(3-Bromophenyl)acetic acid methyl esterBenzeneacetic acid, 3-bromo-, methyl esterMFCD06858764Methyl m-bromophenylacetate3-Bromophenylacetic acid methyl ester

名称をさらに表示

3-ブロモフェニル酢酸メチルメチル 2-(3-ブロモフェニル)アセタート(3-ブロモフェニル)酢酸メチル3-ブロモベンゼン酢酸メチルMethyl3-bromophenylacetate98%Methyl 3-bromophenylacetate 98%methyl 2-(3-bromophenyl)acetateeMethyl 2-(3-bromophenyl)acetate, 97%3-Bromophenylacetic acid methyl ester, Methyl 2-(3-bromophenyl)ethanoate

Methyl (3-bromophenyl)acetatemethyl 3-bromobenzeneacetateSCHEMBL1360543-bromophenyl acetic acid methyl esterCS-W019829PS-4897SY004524EN300-130965

データベース識別子

CAS: 150529-73-0
PubChem CID: 11746402
DTXSID: DTXSID40471755
UNII: M52JSD72XN
EC Number: 604-742-1
Nikkaji: J472.804A

物性

構造計算による物性

XLogP: 2.7
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: 268.6 · 268.6±15.0 °C(Predicted)
比重(密度): 1.445 · 1.445±0.06 g/cm3(Predicted)
屈折率: 1.544 to · 1.5440 to 1.5480
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Almost colorless

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.；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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (66.7%)

安全データ

hs_code: 2916399090
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Harmful/Irritant/Keep Cold

化学と産業

応用分野 · 1 件

使用Methyl 2-(3-bromophenyl)acetate is used as a reagent to synthesize the methyl ester derivative of (R)-Flurbiprofen (F598730). (R)-Flurbiprofen is a nonsteroidal anti-inflammatory drug that exists as a racemate and also has potential application as a treatment for patients with Alzheimer’s Disease.