3,3'-チオジプロピオニトリル

beta,beta'-Thiodipropionitrile

HCID 8151CAS 111-97-7

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CCCSCCC#N
InChIKey: NDVLTZFQVDXFAN-UHFFFAOYSA-N
分子式: C6H8N2S
平均分子量: 140.21 g/mol
単同位体質量: 140.04081926

名称と識別子

優先名称: beta,beta'-Thiodipropionitrile
IUPAC: 3-(2-cyanoethylsulfanyl)propanenitrile
現地名: 3,3'-チオジプロピオニトリル
英語名: 3,3'-Thiodipropionitrile
分子式: C6H8N2S
分子量: 140.21

名称と別名

3,3'-Thiodipropionitrile111-97-7Propanenitrile, 3,3'-thiobis-2-Cyanoethyl sulfideBis(2-cyanoethyl) sulfideDicyanoethyl sulfideThiodipropionitrileUSAF HA-53,3'-ThiodipropiononitrileSulfide, bis(2-cyanoethyl)beta,beta'-ThiodipropionitrileDi(2-cyanoethyl)sulfide

名称をさらに表示

3,3'-チオジプロピオニトリル3,3'-チオジプロピオノニトリル3,3'-チオビスプロピオノニトリル3,3'-チオビス(プロパンニトリル)3,3'-チオビスプロパンニトリルビス(2-シアノエチル)スルフィドチオジプロピオニトリルビス（２シアノエチル）スルフィド3,3'-チオジプロピオニトリル(β,β'-)3,3′-チオジプロピオニトリル3,3´-ﾁｵﾋﾞｽﾌﾟﾛﾊﾟﾝﾆﾄﾘﾙusafha-5hiodipropionitrile2-cyanoethylsulfide2,2’-thiodiethylkyanidThiobis(2-cyanoethane)2-CYANOETHYL THIOETHER

PROPIONITRILE, 3,3'-THIODI-2,2'-ThiodiethylkyanidNSC 2040DTXSID90268992,2'-Thiodiethylkyanid [Czech]beta,beta'-Dicyanodiethyl sulfideDi(2-cyanoethyl) sulfide.beta.,.beta.'-Thiodipropionitrile

データベース識別子

CAS: 111-97-7
PubChem CID: 8151
DTXSID: DTXSID9026899
ChEMBL: CHEMBL3184544
UNII: AUN83T85KS
EC Number: 203-926-5
Nikkaji: J90.403A

物性

構造計算による物性

XLogP: 0.3
極性表面積: 72.9 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: 4
重原子数: 9
形式電荷: 0
複雑度: 129

実験および物理化学的性質

SpringerMaterials PropertiesCrystal structure

Physical DescriptionLiquid

物理化学的性質

融点: 24 · 24-25 °C(lit.)
沸点: 191 · 191-194 °C7 mm Hg(lit.)
比重(密度): 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.499(lit.)
闪点: 195 °C · 195 °C
外見: liquid
BRN: 1701139 · 1701139
InChI: 1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
InChIKey: NDVLTZFQVDXFAN-UHFFFAOYSA-N
SMILES: N#CCCSCCC#N
CAS データベース: 111 · 111-97-7(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3,3'-Thiodipropionitrile (111-97-7)

化学的性質

化学的特性clear colorless to slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Propanenitrile, 3,3'-thiobis-

Propanenitrile, 3,3'-thiobis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanenitrile, 3,3'-thiobis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 13
wgk: 2
tsca: TSCA listed
rtecs: UG4375000
ridadr: UN 3334
毒性: mouse,LD50,intraperitoneal,300mg/kg (300mg/kg),National Technical Information Service. Vol. AD277-689,
hs_code: 29309099
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

U.S. Production2023: 794,304 lb

Consumer UsesAntioxidant

Industry UsesIntermediate

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Propanenitrile, 3,3'-thiobis-: ACTIVE

応用分野

使用Preservative, selective solvent, chromatography.

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