2-クロロ-3',4'-ジフルオロアセトフェノン

2-Chloro-1-(3,4-difluorophenyl)ethanone

HCID 2392321CAS 51336-95-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(CCl)c1ccc(F)c(F)c1
InChIKey: VMEDAWUIKFAFJQ-UHFFFAOYSA-N
分子式: C8H5ClF2O
平均分子量: 190.57 g/mol
単同位体質量: 189.9996989

名称と識別子

優先名称: 2-Chloro-1-(3,4-difluorophenyl)ethanone
IUPAC: 2-chloro-1-(3,4-difluorophenyl)ethanone
現地名: 2-クロロ-3',4'-ジフルオロアセトフェノン
英語名: 2-Chloro-1-(3,4-difluoro-phenyl)-ethanone
分子式: C8H5ClF2O
分子量: 190.57

名称と別名

51336-95-92-chloro-1-(3,4-difluorophenyl)ethanoneEC 610-651-8RefChem:468346610-651-82-Chloro-1-(3,4-difluoro-phenyl)-ethanone2-Chloro-3',4'-difluoroacetophenone2-chloro-1-(3,4-difluorophenyl)ethan-1-oneMFCD039668883,4-DIFLUOROPHENACYL CHLORIDETicagrelor Impurity 91a-Chloro-3,4-difluoroacetophenone

名称をさらに表示

2-クロロ-3',4'-ジフルオロアセトフェノンTicagrelor Impurity 148α-Chloro-3,4-difluorobenzophenone2-chloro-1(3,4-difuorophenyl)ethanoneEthanone,2-chloro-1-(3,4-difluorophenyl)-

1-(3,4-difluorophenyl)-2-chloroethan-1-one2-CHLORO-3,4-DIFLUOROACETOPHENONE2-Chloro-1-(3,4-difluoro-phenyl)ethanoneEthanone, 2-chloro-1-(3,4-difluorophenyl)-Fluconazole Impurity 6SCHEMBL247898CHEMBL5282020SCHEMBL29464070

データベース識別子

CAS: 51336-95-9
PubChem CID: 2392321
DTXSID: DTXSID40368434
ChEMBL: CHEMBL5282020
EC Number: 610-651-8
Nikkaji: J1.376.121C

物性

構造計算による物性

XLogP: 2.6
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: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 31 · 31-32 °C(Solv: ethanol (64-17-5); water (7732-18-5))
沸点: 256.3 · 256.3±25.0 °C(Predicted)
比重(密度): 1.353 · 1.353±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in Methanol
外見: powder to lump
色: White to Light yellow
InChI: InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
InChIKey: VMEDAWUIKFAFJQ-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(F)C(F)=C1)CCl
CAS データベース: 51336 · 51336-95-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H290 (20%): May be corrosive to metals [Warning Corrosive to Metals]

P233, P234, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P390, P403, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 07-10-2009 https://echa.europa.eu/registration-dossier/-/registered-dossier/1864

Hazard Classes and CategoriesMet. Corr. 1 (20%)

安全データ

ridadr: UN 3261 8/PG II
hs_code: 2914790090
hazard_code: C,Xi
hazard_class: IRRITANT
packing_group: II

化学と産業

応用分野 · 1 件

使用2-Chloro-1-(3,4-difluoro-phenyl)-ethanone is mainly used as an organic synthesis intermediate component. It can be used to prepare (1R,2R)-Ethyl 2-(3,4-difluorophenyl)cyclopropanecarboxylate, (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (R)-2-hydroxy-2- phenylacetate, and 2-Arylcyclopropylamines.

上流・下流製品情報

上流原料

1,2-ジフルオロベンゼンクロロアセチルクロリド

下流製品

(S)-2-(3,4-Difluorophenyl)oxirane 2-アミノ-4-(3,4-ジフルオロフェニル)チアゾール (1R,2R)-2-(3,4-difluorophenyl)cyclopropane carboxaMide (1S)-2-chloro-1-(3,4-difluorophenyl)-1-ethanol (1R,2R)-2-(3,4-difluorophenyl)cyclopropanecarboxylic acid

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