6-フルオロ-2,2-ジメチル-4-クロマノン

6-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

HCID 11063293CAS 105799-73-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)CC(=O)c2cc(F)ccc2O1
InChIKey: MPJMDEXLUJRBBJ-UHFFFAOYSA-N
分子式: C11H11FO2
平均分子量: 194.2 g/mol
単同位体質量: 194.07430781

名称と識別子

優先名称: 6-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC: 6-fluoro-2,2-dimethyl-3H-chromen-4-one
現地名: 6-フルオロ-2,2-ジメチル-4-クロマノン
英語名: 6-Fluoro-2,2-dimethylchroman-4-one
分子式: C11H11FO2
分子量: 194.2

名称と別名

6-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-oneRefChem:543093829-782-9105799-73-36-Fluoro-2,2-dimethylchroman-4-one6-FLUORO-2,2-DIMETHYL-4-CHROMANONEMFCD120684326-fluoro-2,2-dimethyl-3H-chromen-4-one6-fluoro-2,2-dimethyl-chroman-4-one6-Fluoro-2,3-dihydro-2,2-dimethylchromen-4-one4H-1-Benzopyran-4-one, 6-fluoro-2,3-dihydro-2,2-dimethyl-SCHEMBL2317692

名称をさらに表示

6-フルオロ-2,2-ジメチル-4-クロマノン

DTXSID10453826MPJMDEXLUJRBBJ-UHFFFAOYSA-NFEA79973AKOS006344320AS-37630SY209868DB-140651CS-0200005

データベース識別子

CAS: 105799-73-3
PubChem CID: 11063293
DTXSID: DTXSID10453826
EC Number: 829-782-9
Nikkaji: J1.108.590C

物性

構造計算による物性

XLogP: 2.1
極性表面積: 26.3 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: 0
重原子数: 14
形式電荷: 0
複雑度: 250

物理化学的性質

沸点: 282.6 · 282.6±40.0 °C(Predicted)
比重(密度): 1.166 · 1.166±0.06 g/cm3(Predicted)
外見: solid
InChI: 1S/C11H11FO2/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5H,6H2,1-2H3
InChIKey: MPJMDEXLUJRBBJ-UHFFFAOYSA-N
SMILES: O=C(C1)C2=CC(F)=CC=C2OC1(C)C

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.