2-Methylpropanethioamide

HCID 10909507CAS 13515-65-6

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Grundinformationen

Standard-SMILES: CC(C)C(N)=S
InChIKey: NPCLRBQYESMUPD-UHFFFAOYSA-N
Summenformel: C4H9NS
Durchschnittliche Molmasse: 103,19 g/mol
Monoisotopische Masse: 103,04557046

Namen und Bezeichner

Bevorzugter Name: 2-Methylpropanethioamide
IUPAC: 2-methylpropanethioamide
Englischer Name: 2-Methylpropanethioamide
Summenformel: C4H9NS
Molmasse: 103.19

Namen und Synonyme

2-methylpropanethioamide13515-65-6DTXSID10447922RefChem:263950DTXCID10398743815-748-0ThioisobutyramideMFCD07369538ISOBUTYRTHIOAMIDEIsopropyl Thioamide2-methylpropaneothioamide2-methylpropane-thioamide

Weitere Namen anzeigen

Propanethioamide,2-methyl-2-Methylpropanethioamide - [M3101]Thioisobutyramide, 2-Methylpropanethioamide]

SCHEMBL442109SCHEMBL8307401SCHEMBL10331901NPCLRBQYESMUPD-UHFFFAOYSA-NALBB-031241AKOS000149014AB32169CS-W011304

Datenbank-Bezeichner

CAS: 13515-65-6
PubChem CID: 10909507
DTXSID: DTXSID10447922
EC Number: 815-748-0
Nikkaji: J1.639.499H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 58,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 6
Formalladung: 0
Komplexität: 58

Physikochemische Eigenschaften

Schmelzpunkt: 45 · 45-48℃
Siedepunkt: 203 · 203-205 °C(Press: 30 Torr)
Dichte: 0.995 · 0.995±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
Löslichkeit: Chloroform
pka: 13.19 · 13.19±0.29(Predicted)
Aggregatzustand: Solid
Farbe: White Crystalline
InChI: InChI=1S/C4H9NS/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
InChIKey: NPCLRBQYESMUPD-UHFFFAOYSA-N
SMILES: C(N)(=S)C(C)C
CAS Datenbank: 13515 · 13515-65-6

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.