CAS 1450-74-4 3-Chloro-6-hydroxyacetophenone (HCID 74061)

名称と識別子

優先名称: 3-Chloro-6-hydroxyacetophenone
IUPAC: 1-(5-chloro-2-hydroxyphenyl)ethanone
現地名: 5'-クロロ-2'-ヒドロキシアセトフェノン
英語名: 1-(5-Chloro-2-hydroxyphenyl)ethanone
分子式: C8H7ClO2
分子量: 170.59

名称と別名

1450-74-45'-Chloro-2'-hydroxyacetophenone1-(5-Chloro-2-hydroxyphenyl)ethan-1-oneETHANONE, 1-(5-CHLORO-2-HYDROXYPHENYL)-2-Acetyl-4-chlorophenolUY5U246MAZ3-Chloro-6-hydroxyacetophenoneEINECS 215-916-8NSC-46622DTXSID90162863NSC 46622RefChem:500291

名称をさらに表示

2-アセチル-4-クロロフェノール5'-クロロ-2'-ヒドロキシアセトフェノン2'-ヒドロキシ-5'-クロロアセトフェノン5'-クロロ-2'-ヒドロキシアセトフェノン塩化物5′‐クロロ‐2′‐ヒドロキシアセトフェノン1-(5-クロロ-2-ヒドロキシフェニル)エタン-1-オン5'-クロロ-2'-ヒドロキシアセトフェノン, 99%5′-クロロ-2′-ヒドロキシアセトフェノン1-(3-chlorophenyl)-2-hydroxyethan-1-oneAKOS BB-6937ASISCHEM D38764SALOR-INT L497495-1EAoro-2'-hydroxyacetophenone2'-hydroxy-5'-chlorophenone

DTXCID7085354215-916-8InChI=1/C8H7ClO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H1-(5-Chloro-2-hydroxyphenyl)ethanone5-Chloro-2-hydroxyacetophenoneMFCD00067788Acetophenone, 5'-chloro-2'-hydroxy-1-(5-chloro-2-hydroxy-phenyl)ethanone

データベース識別子

CAS: 1450-74-4
PubChem CID: 74061
DTXSID: DTXSID90162863
ChEMBL: CHEMBL4556310
UNII: UY5U246MAZ
EC Number: 215-916-8
Nikkaji: J102.344F

物性

構造計算による物性

XLogP: 2.6
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 158

実験および物理化学的性質

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

物理化学的性質

融点: 54 · 54-56 °C(lit.)
沸点: 126 · 126-128 °C28 mm Hg(lit.)
比重(密度): 1.2315 · 1.2315 (rough estimate)
屈折率: 1.559 · 1.5590 (estimate)
闪点: 107 · 107-109°C/12mm
貯蔵温度: Sealed in dry,Room Temperature
外見: Solid
酸解離定数(Pka): 9.72 · 9.72±0.18(Predicted)
BRN: 1365589 · 1365589
InChI: InChI=1S/C8H7ClO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
InChIKey: XTGCUDZCCIRWHL-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(Cl)=CC=C1O)C
CAS データベース: 1450 · 1450-74-4(CAS DataBase Reference)
NISTの化学物質情報: 1 · Ethanone, 1-(5-chloro-2-hydroxyphenyl)-(1450-74-4)

化学的性質

化学的特性slightly yellow crystalline powder or chunks

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用5′-Chloro-2′-hydroxyacetophenone (5-chloro-2- hydroxyacetophenone) may be used in the synthesis of:6-chloro-2-methyl-4H-chrome-4-one1-(2-hydroxyphenyl)-5-phenyl-2,4-pentadien-1-ones1-(2-hydroxyphenyl)-5-phenyl-2,4-pentadien-1-ones2-styrenyl allyl ether

一般的な説明5′-Chloro-2′-hydroxyacetophenone (5-chloro-2- hydroxyacetophenone) on condensation with salicylhydrazide yields Schiff base, which is reported to form copper(II) complexes. Dipole moment of 5-chloro-2- hydroxyacetophenone has been evaluated in benzene solution.