3,3'-Thiodipropiononitril

beta,beta'-Thiodipropionitrile

HCID 8151CAS 111-97-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: N#CCCSCCC#N
InChIKey: NDVLTZFQVDXFAN-UHFFFAOYSA-N
Summenformel: C6H8N2S
Durchschnittliche Molmasse: 140,21 g/mol
Monoisotopische Masse: 140,04081926

Namen und Bezeichner

Bevorzugter Name: beta,beta'-Thiodipropionitrile
IUPAC: 3-(2-cyanoethylsulfanyl)propanenitrile
Lokaler Name: 3,3'-Thiodipropiononitril
Englischer Name: 3,3'-Thiodipropionitrile
Summenformel: C6H8N2S
Molmasse: 140.21

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 72,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 9
Formalladung: 0
Komplexität: 129

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesCrystal structure

Physical DescriptionLiquid

Physikochemische Eigenschaften

Schmelzpunkt: 24 · 24-25 °C(lit.)
Siedepunkt: 191 · 191-194 °C7 mm Hg(lit.)
Dichte: 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.499(lit.)
Flammpunkt: 195 °C · 195 °C
Aggregatzustand: 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 Datenbank: 111 · 111-97-7(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3,3'-Thiodipropionitrile (111-97-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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%)

Sicherheitsdaten

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