酢酸ブロモメチル

Bromomethyl acetate

HCID 68536CAS 590-97-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)OCBr
InChIKey: NHYXMAKLBXBVEO-UHFFFAOYSA-N
分子式: C3H5BrO2
平均分子量: 152.97 g/mol
単同位体質量: 151.9472915

名称と識別子

優先名称: Bromomethyl acetate
IUPAC: bromomethyl acetate
現地名: 酢酸ブロモメチル
英語名: Bromomethyl acetate
分子式: C3H5BrO2
分子量: 152.97

名称と別名

Bromomethyl acetateBromomethanol acetateMethanol, bromo-, acetateMethanol, 1-bromo-, 1-acetateDTXSID00883451EINECS 209-696-2RefChem:121600DTXCID501022981209-696-2590-97-6acetic acid bromomethyl esterAcetoxymethyl Bromide

名称をさらに表示

酢酸ブロモメチルブロモメチルアセタートbrommethylacetatBromomethyl acetate,97%BROMOMETHANOLACETATEACETOXYMETHYLBROMIDEbromo-methanoacetatebromomethyl ethanoateBromomethyl Acetate >BroMoMethyl acetate 95%

MFCD00000170Bromomethyl Acetate (~90%)AKOS015841095EN300-7100335Acetyloxymethyl Bromide1-Bromomethanol 1-Acetatebromo-methyl acetate1-bromomethyl acetate

データベース識別子

CAS: 590-97-6
PubChem CID: 68536
DTXSID: DTXSID00883451
EC Number: 209-696-2
Nikkaji: J448K

物性

構造計算による物性

XLogP: 1
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: 2
重原子数: 6
形式電荷: 0
複雑度: 52.8

物理化学的性質

融点: 139 · 139-140.5 °C
沸点: 130 · 130-133 °C/750 mmHg (lit.)
比重(密度): 1.56 g/mL · 1.56 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.447(lit.)
闪点: 135 °F · 135 °F
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルムと混和します。
外見: 結晶性粉末または粉末
色: ホワイトからライトベージュ
安定性: Hygroscopic, Moisture Sensitive, Volatile
InChI: InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3
InChIKey: NHYXMAKLBXBVEO-UHFFFAOYSA-N
SMILES: C(OC(=O)C)Br
CAS データベース: 590 · 590-97-6(CAS DataBase Reference)
EPAの化学物質情報: Methanol, bromo-, acetate (590-97-6)

化学的性質

化学的特性Clear colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 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 CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3272 3/PG 3
hs_code: 29153900
risk_code: 36/37/38
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 26-36-45
hazard_class: 3.2
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationMethanol, 1-bromo-, 1-acetate: ACTIVE

応用分野

使用Bromomethyl acetate is involved in the preparation of optically active cyclohexene antisepsis agents. It acts as reagent in samarium diiodide-mediated conversion of ketones and aldehydes to 1,2-diacetates.

一般的な説明The interaction of bromomethyl acetate with O(6)-alkylguanine-DNA alkyltransferase (DNA repair protein) was studied in vitro.