Thiane-4-carbonitrile

HCID 21598641CAS 195503-40-3

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Grundinformationen

Standard-SMILES: N#CC1CCSCC1
InChIKey: DQKVZWAEWJUKAX-UHFFFAOYSA-N
Summenformel: C6H9NS
Durchschnittliche Molmasse: 127,21 g/mol
Monoisotopische Masse: 127,04557046

Namen und Bezeichner

Bevorzugter Name: Thiane-4-carbonitrile
IUPAC: thiane-4-carbonitrile
Englischer Name: Tetrahydrothiopyran-4-carbonitrile
Summenformel: C6H9NS
Molmasse: 127.21

Namen und Synonyme

195503-40-3thiane-4-carbonitrileDTXSID00616241RefChem:384481DTXCID20566996846-178-0Tetrahydrothiopyran-4-carbonitrileTetrahydro-2H-thiopyran-4-carbonitrileMFCD09025909tetrahydro-thiopyran-4-carbonitrileVHA50340PB29580

Weitere Namen anzeigen

tetrahydro-2H-thiopyrane-4-carbonitrileTetrahydro-2H-thiopyran-4-carbonitrile97%Tetrahydro-2H-thiopyran-4-carbonitrile 97%

CS-0045921EN300-1071152H-Thiopyran-4-carbonitrile, tetrahydro-2H-Thiopyran-4-carbonitrile,tetrahydro-SCHEMBL102773orb3030216Tetrahydrothiopyran-4-carbonitrilFr14185

Datenbank-Bezeichner

CAS: 195503-40-3
PubChem CID: 21598641
DTXSID: DTXSID00616241
EC Number: 846-178-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 49,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 107

Physikochemische Eigenschaften

Siedepunkt: 263.2 · 263.2±33.0 °C(Predicted)
Dichte: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.