1-(4-Chlorophenyl)butane-1,3-dione

HCID 238083CAS 6302-55-2

基本情報

標準SMILES: CC(=O)CC(=O)c1ccc(Cl)cc1
InChIKey: TVWDRSJRFMTIPQ-UHFFFAOYSA-N
分子式: C10H9ClO2
平均分子量: 196.63 g/mol
単同位体質量: 196.0291072

名称と識別子

優先名称: 1-(4-Chlorophenyl)butane-1,3-dione
IUPAC: 1-(4-chlorophenyl)butane-1,3-dione
英語名: 1-(4-Chlorophenyl)1,3-butanedione
分子式: C10H9ClO2
分子量: 196.63

名称と別名

1-(4-chlorophenyl)butane-1,3-dioneDTXSID20285554RefChem:425332DTXCID40236705890-228-46302-55-21-(4-Chlorophenyl)1,3-butanedione1-(4-chlorophenyl)-1,3-butanedioneMFCD004631371,3-Butanedione, 1-(4-chlorophenyl)-p-Chlorbenzoylaceton1-(4-Chloro-phenyl)-butane-1,3-dione

名称をさらに表示

JR-8839, 1-(4-Chlorophenyl)butane-1,3-dione, 97%1-(4-Chlorophenyl)butane-1,3-dione, 4'-Chloro-3-oxobutyrophenone

p-chloro-benzoylacetoneSCHEMBL9085784-ChlorobenzoylacetoneTVWDRSJRFMTIPQ-UHSCHEMBL3265780TVWDRSJRFMTIPQ-UHFFFAOYSA-NGAA30255NSC42232

データベース識別子

CAS: 6302-55-2
PubChem CID: 238083
DTXSID: DTXSID20285554
EC Number: 890-228-4
Nikkaji: J2.251.927A

物性

構造計算による物性

XLogP: 2.2
極性表面積: 34.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 205

物理化学的性質

融点: 73 · 73-74 °C
沸点: 312 · 312.0±17.0 °C(Predicted)
比重(密度): 1.205 · 1.205±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 8.41 · 8.41±0.10(Predicted)
InChI: 1S/C10H9ClO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKey: TVWDRSJRFMTIPQ-UHFFFAOYSA-N
SMILES: O=C(C(C=C1)=CC=C1Cl)CC(C)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.