2-Phenylbutyryl chloride (HCID 98173)

名称と識別子

優先名称: 2-Phenylbutyryl chloride
IUPAC: 2-phenylbutanoyl chloride
現地名: 2-フェニルブチリルクロリド
英語名: 2-Phenylbutyryl chloride
分子式: C10H11ClO
分子量: 182.65

名称と別名

2-Phenylbutyryl chloride36854-57-6EINECS 253-241-0EC 253-241-0alpha-Ethylbenzeneacetyl chlorideDTXSID201308142NSC 86133RefChem:478148DTXCID901738059253-241-02-phenylbutanoyl chlorideMFCD00018811

名称をさらに表示

2-フェニルブチリルクロリドα-エチルベンゼン酢酸クロリド2-フェニルブタン酸クロリド塩化2-フェニルブチリル2-エチル-2-フェニルアセチルクロリド2-フェニルブチリル=クロリド2-フェニルブタノイルクロリド2-フェニルブチリル=クロリド, 98%2-フェニルブタノイルクロリド2-フェニル酪酸クロリドSKL13202PhenylButylrylChloride2-Phenylbutyryl hloride2-PHENYLBUTYRIC CHLORIDE2-phenylbutyril chloridea-Phenylbutyryl chloride2-PhenylbutyrylChloride>2-Phenylbutyrylchloride,98%

Butyryl chloride, 2-phenyl-alpha-Ethyl-benzeneacetyl ChlorideNSC-861332-Phenylbutyrylchloridea-Ethyl-benzeneacetyl Chloride2-Ethyl-2-phenylacetyl Chloride2-phenyl butyryl chloride2-Phenyl-butyryl chloride

データベース識別子

CAS: 36854-57-6
PubChem CID: 98173
DTXSID: DTXSID201308142
UNII: SHE5PY434Q
EC Number: 253-241-0
Nikkaji: J136.566E

物性

構造計算による物性

XLogP: 3.3
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 150

物理化学的性質

融点: 178 · 178-180 °C
沸点: 122 · 122-125 °C/20 mmHg (lit.)
比重(密度): 1.093 g/mL · 1.093 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.516(lit.)
闪点: 209 °F · 209 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム、ヘキサン
外見: 油
色: 無色～淡黄色
比重: 1.09 · 1.090
BRN: 2045209 · 2045209
InChI: 1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey: QGXMHCMPIAYMGT-UHFFFAOYSA-N
SMILES: CCC(C(Cl)=O)c1ccccc1
CAS データベース: 36854 · 36854-57-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Phenylbutyryl chloride(36854-57-6)

化学的性質

化学的特性Clear pale yellow to yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationStatus: Active Update: 26-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16575

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
rtecs: ET5957500
ridadr: UN 3265 8/PG 2
hs_code: 29130000
risk_code: 34
化審法: (9)-1149
消防法: 危-4-3-III
hazard_code: C
safety_code: 22-26-27-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用(R)-(-)-2-phenylbutyryl chloride may be employed as chiral reagent for the determination of dopamine and dopamine-derived salsolinol and norsalsolinol in human brain by GC-MS method. Chiral (S)-(+)-2-phenylbutyryl chloride may be used as derivatization reagent for the hydroxyl groups during the GC-MS assay for the enantiomers of 1,2-propanediol, 1,3-butanediol, 1,3-pentanediol and their corresponding hydroxyacids in biological fluids.

一般的な説明The kinetic resolution of racemic 2-phenylbutyryl chloride by sterically hindered chiral secondary alcohols has been evaluated. 2-Phenylbutyryl chloride reacts with 4-methoxybenzoyl chloride catalyzed by PdBr(Ph)(PPh3)2 to yield 1-(4-methoxyphenyl)-2-phenyl-2-buten-1-one.