4-tert-Butylbenzoyl chloride (HCID 74372)

名称と識別子

優先名称: 4-tert-Butylbenzoyl chloride
IUPAC: 4-tert-butylbenzoyl chloride
現地名: 4-tert-ブチル安息香酸クロリド
英語名: 4-tert-Butylbenzoyl chloride
分子式: C11H13ClO
分子量: 196.67

名称と別名

4-tert-Butylbenzoyl chloride1710-98-1Benzoyl chloride, 4-(1,1-dimethylethyl)-4-tert-Butylbenzoylchloridep-tert-Butylbenzoyl chlorideMFCD000006954-Tert-ButYl-Benzoyl Chloridep-t-butylbenzoyl chloride4-(tert-butyl)benzoyl chlorideBenzoyl chloride,4-(1,1-dimethylethyl)-4-tert-Butylbenzoic acid chlorideEINECS 216-973-1

名称をさらに表示

4-tert-ブチルベンゾイルクロリド4-tert-ブチル安息香酸クロリドp-tert-ブチルベンゾイルクロリド塩化4-TERT-ブチルベンゾイル塩化物塩化4-TERT-ブチルベンゾイル塩化4‐TERT‐ブチルベンゾイルP-T-ブチルベンゾイルクロリド塩化4-tert-ブチルベンゾイル, 98%4-(tert-ブチル)-α-クロロベンズアルデヒド4-tert-ブチルベンゾイルクロリドSKL12794-tert-Butylbenzoylbutylbenzoylchloride4-TERT-BTUYLBENZOYLCHLORIDEBenzoylchloride,p-tert-butyl-4-tert-Butylbenzoyl chloride 98%

4-t-butylbenzoyl chloride4-tertbutylbenzoyl chloride4-t-butyl-benzoyl chloridep-tert.butylbenzoyl chlorideJP27WES49W4-(t-butyl)benzoyl chlorideSCHEMBL38841p-tert.-butylbenzoyl chloride

データベース識別子

CAS: 1710-98-1
PubChem CID: 74372
DTXSID: DTXSID0061903
UNII: JP27WES49W
EC Number: 216-973-1
Nikkaji: J60.345G

物性

構造計算による物性

XLogP: 4.8
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: 2
重原子数: 13
形式電荷: 0
複雑度: 185

実験および物理化学的性質

Chemical ClassesToxic Gases & Vapors -> Acid Halides

SpringerMaterials PropertiesChemical shift

Physical DescriptionClear very slightly yellow liquid; [Acros Organics MSDS]

物理化学的性質

融点: 177.5 · 177.5-179 °C(Solv: ligroine (8032-32-4); dichloromethane (75-09-2))
沸点: 135 °C20 · 135 °C20 mm Hg(lit.)
比重(密度): 1.007 g/mL · 1.007 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.536(lit.)
闪点: 190 °F · 190 °F
貯蔵温度: 30 °C · Store below +30°C.
外見: 液体
色: 無色透明～ごくわずかに黄色
水溶解度: 水と反応する。
BRN: 775793 · 775793
InChI: 1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3
InChIKey: WNLMYNASWOULQY-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(cc1)C(Cl)=O
CAS データベース: 1710 · 1710-98-1(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzoyl chloride, 4-(1,1-dimethylethyl)-(1710-98-1)
EPAの化学物質情報: 4 · Benzoyl chloride, 4-(1,1-dimethylethyl)- (1710-98-1)

化学的性質

化学的特性CLEAR COLOURLESS TO VERY SLIGHTLY 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 45 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazards Summary · 1 件

Reacts with water evolving hydrogen chloride; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion, inhalation, and skin absorption; [Acros Organics MSDS] See 4-Chlorobenzoyl chloride.

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

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

F: 9-21
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29163900
risk_code: 34-37
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-36/37/39-45-24/25
hazard_class: 8
packing_group: II
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationBenzoyl chloride, 4-(1,1-dimethylethyl)-: INACTIVE

応用分野 · 3 件

用途有機合成用試薬。

使用4-tert-Butylbenzoyl chloride is used as a reactant in the preparation of multi-branched structures based on triphenylamine for enhanced two-photon absorption.

一般的な説明AlCl3 promoted Friedel-Crafts acylation of 4-tert-butylbenzoyl chloride with mesitylene was investigated.

調製方法 · 1 件

純化方法Distil it in a vacuum. If IR shows OH group, then treat it with thionyl chloride or oxalyl chloride at ca 50o for 30minutes, evaporate and fractionate it in a vacuum using a short column. Strongly LACHRYMATORY; use a good fume hood. [Fuson & Turnbull J Am Chem Soc 71 2544 1949, Tsuno et al. Bull Chem Soc Jpn 32 960 1959, Swain et al. J Am Chem Soc 72 5433 1950, Beilstein 9 III 2526.]