4,5-Dimethoxy-1-indanone

HCID 240446CAS 6342-80-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc2c(c1OC)CCC2=O
InChIKey: XQODIRIVQXQUFN-UHFFFAOYSA-N
分子式: C11H12O3
平均分子量: 192.21 g/mol
単同位体質量: 192.07864424

概要

4,5-dimethoxy-2,3-dihydroinden-1-one is a member of indanones.

名称と識別子

優先名称: 4,5-Dimethoxy-1-indanone
IUPAC: 4,5-dimethoxy-2,3-dihydroinden-1-one
英語名: 4,5-DIMETHOXY-1-INDANONE
分子式: C11H12O3
分子量: 192.21

名称と別名

4,5-dimethoxy-1-indanone6342-80-94,5-Dimethoxy-2,3-dihydro-1H-inden-1-oneDTXSID00286605RefChem:507786DTXCID00237753862-414-54,5-dimethoxy-2,3-dihydroinden-1-one4,5-dimethoxyindan-1-oneMFCD00463187NSC466494,5-dimethoxyindanone

名称をさらに表示

4,5-DIMETHOXY-INDAN-1-ONE4,5-Dimethoxy-1-indanone 97%2,3-dihydro-4,5-dimethoxy-1H-Inden-1-one1H-Inden-1-one, 2,3-dihydro-4,5-diMethoxy-

4, 5-dimethoxy-1-indanoneMLS000549093SCHEMBL354324CHEMBL1589515CHEBI:113112XQODIRIVQXQUFN-UHFFFAOYSA-NHMS2382N184,5-Dimethoxy-1-indanone, 97%

データベース識別子

CAS: 6342-80-9
PubChem CID: 240446
DTXSID: DTXSID00286605
ChEMBL: CHEMBL1589515
ChEBI: CHEBI:113112
EC Number: 862-414-5
Nikkaji: J1.929.941D

物性

構造計算による物性

XLogP: 1.6
極性表面積: 35.5 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: 14
形式電荷: 0
複雑度: 227

物理化学的性質

融点: 73 · 73-77 °C (lit.)
沸点: 160 · 160-161 °C(Press: 2 Torr)
比重(密度): 1.179 · 1.179±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: 個体
InChI: 1S/C11H12O3/c1-13-10-6-4-7-8(11(10)14-2)3-5-9(7)12/h4,6H,3,5H2,1-2H3
InChIKey: XQODIRIVQXQUFN-UHFFFAOYSA-N
SMILES: COc1ccc2C(=O)CCc2c1OC

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.