1,4-ジオキサスピロ[4.5]デカン-8-カルボニトリル

1,4-Dioxaspiro[4.5]decane-8-carbonitrile

HCID 11116433

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 69947-09-7
標準SMILES: N#CC1CCC2(CC1)OCCO2
InChIKey: WZWQNWWFCHNJON-UHFFFAOYSA-N
分子式: C9H13NO2
平均分子量: 167.2 g/mol
単同位体質量: 167.09462866

名称と識別子

優先名称: 1,4-Dioxaspiro[4.5]decane-8-carbonitrile
IUPAC: 1,4-dioxaspiro[4.5]decane-8-carbonitrile
現地名: 1,4-ジオキサスピロ[4.5]デカン-8-カルボニトリル
英語名: 4-CYANOCYCLOHEXANONE CYCLIC ETHYLENE ACETAL
分子式: C9H13NO2
分子量: 167.21

名称と別名

1,4-dioxaspiro[4.5]decane-8-carbonitrile69947-09-71,4-Dioxaspiro(4.5)Decane-8-CarbonitrileDTXSID30455721RefChem:220785DTXCID20406540830-024-44-Cyanocyclohexanone Ethylene Acetal4-CYANOCYCLOHEXANONE CYCLIC ETHYLENE ACETALMFCD090378798-Cyano-1,4-dioxaspiro[4.5]decane4-CYANOCYCLOHEXANONECYCLICETHYLENEACETAL

名称をさらに表示

スピロ[シクロヘキサン-1,2′-[1,3]ジオキソラン]-4-カルボニトリル1,4-ジオキサスピロ[4.5]デカン-8-カルボニトリル1057371,4-Dioxaspiro[4.5]decan-8-carbonitrile1,4- dioxane [4.5] decan -8- carbonitrile1,4-Dioxaspiro[4.5]Decane-8-Carbonitrile(WXC03407)1,4-Dioxaspiro[4.5]decane-8-carbonitrile (9CI, ACI)

AKOS015919976SY0064111,4-dioxaspiro[4,5]decane-8-carbonitrile1,4-Dioxa-spiro[4,5]decane-8-carbonitrileBCP258051,4-Dioxa-spiro[4.5]decane-8-carbonitrileSCHEMBL439945WZWQNWWFCHNJON-UHFFFAOYSA-N

データベース識別子

CAS: 69947-09-7
PubChem CID: 11116433
DTXSID: DTXSID30455721
EC Number: 830-024-4
Nikkaji: J3.637.983I

物性

構造計算による物性

XLogP: 0.6
極性表面積: 42.3 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: 12
形式電荷: 0
複雑度: 202

物理化学的性質

沸点: 308 ℃ · 308℃
比重(密度): 1.13 · 1.13
闪点: 128 ℃ · 128℃
貯蔵温度: 2 · 2-8°C
InChI: InChI=1S/C9H13NO2/c10-7-8-1-3-9(4-2-8)11-5-6-12-9/h8H,1-6H2
InChIKey: WZWQNWWFCHNJON-UHFFFAOYSA-N
SMILES: O1C2(CCC(C#N)CC2)OCC1

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, P317, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

ridadr: UN3276
hs_code: 2932990090
hazard_class: 6.1

化学と産業

応用分野 · 1 件

使用4-Cyanocyclohexanone Cyclic Ethylene Acetal is used to prepare 1,2-dihydroquinolin-2-one and 1,2-dihydroquinoxalin-2-one derivatives as antibacterial agents. It is also used in the synthesis of heterocyclic sulfonamides as oral GlyT1 inhibitors.