2-Acetoxybenzoyl chloride (HCID 79668)

名称と識別子

優先名称: 2-Acetoxybenzoyl chloride
IUPAC: (2-carbonochloridoylphenyl) acetate
現地名: O-アセチルサリチロイルクロリド
英語名: O-ACETYLSALICYLOYL CHLORIDE
分子式: C9H7ClO3
分子量: 198.6

名称と別名

2-Acetoxybenzoyl chlorideBenzoyl chloride, 2-(acetyloxy)-EINECS 226-899-1NSC 97216DTXSID10203924RefChem:462798DTXCID40126415226-899-15538-51-2o-Acetylsalicyloyl chloride2-(Chlorocarbonyl)phenyl acetateAcetylsalicyloyl chloride

名称をさらに表示

O-アセチルサリチロイルクロリド2-アセトキシベンゾイルクロリド2-アセチルオキシ安息香酸クロリド2-(アセチルオキシ)ベンゾイルクロリド2-アセトキシ安息香酸クロリド2-アセトキシベンゾイルクロライド塩化物塩化アセチルサリチロイル2-アセトキシベンゾイルクロライド2-(カルボノクロリドイル)フェニルアセタート酢酸2-(クロロカルボニル)フェニルSKL1282AKOS BBS-000039252-(Chlorocarbonyl)O-ACETYLSALICYLOYL Co-AcetylsalicychlorideO-Acetoxybenzoylchloride

(2-carbonochloridoylphenyl) acetate2-(Acetyloxy)benzoyl chlorideAcetylsalicoyl chlorideMFCD0000066367R3L2L9J7NSC-972162-(carbonochloridoyl)phenyl acetateAspirin chloride

データベース識別子

CAS: 5538-51-2
PubChem CID: 79668
DTXSID: DTXSID10203924
UNII: 67R3L2L9J7
EC Number: 226-899-1
Nikkaji: J210.584E

物性

構造計算による物性

XLogP: 2.2
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 215

物理化学的性質

融点: 45 · 45-49 °C (lit.)
沸点: 107 · 107-110 °C/0.1 mmHg (lit.)
比重(密度): 1.3219 · 1.3219 (rough estimate)
屈折率: 20 · n20/D 1.536(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Refrigerator
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly)
外見: powder to lump
色: White to Orange to Green
水溶解度: トルエンに可溶。水と反応する。
BRN: 880372 · 880372
安定性: Moisture Sensitive
InChI: 1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3
InChIKey: DSGKWFGEUBCEIE-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccccc1C(Cl)=O
CAS データベース: 5538 · 5538-51-2(CAS DataBase Reference)
NISTの化学物質情報: Acetylsalicyloyl chloride(5538-51-2)

化学的性質

化学的特性yellow to light orange chunks

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 46 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

Regulatory Information · 2 件

Chemical: Benzoyl chloride, 2-(acetyloxy)-

Acetylsalicyloyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

安全データ

F: 3-10-21
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29163900
risk_code: 22-34-37-29
hazard_code: C,Xi
hazard_note: Irritant/Corrosive/Moisture Sensitive
safety_code: 26-36/37/39-45
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

応用分野 · 2 件

用途有機合成用原料(O-アセチルサリチル化剤)。

使用O-Acetylsalicyloyl chloride was used in the synthesis of enantiomerically pure bidentate heteroorganic ligands built on simple achiral skeletons and containing an aziridine moiety. It was used in the general synthesis of acetoxybenzamides. It was used in the chemical synthesis of 2,2,6,6-tetramethyl-1-piperidinyloxy(TEMPO)-aspirin conjugate via condensation reaction with 4-hydroxy-TEMPO. It was used as reagent in acylation of cyclobutenediones.

調製方法 · 1 件

純化方法Check first the IR to see if an OH frequency is present. If so, some free acid is present. Then reflux with acetyl chloride for 2-3hours and fractionate at high vacuum. The distillate should crystallise. It can be recrystallised from hexane or *C6H6 (m 60o, sintering at 52o). [Riegel & Wittcoff J Am Chem Soc 64 486 1942, Beilstein 10 H 86, 10 I 43, 10 II 55, 10 III 151, 10 IV 169.]