Dimethylthiocarbamoylchlorid

Dimethylthiocarbamoyl chloride

HCID 27871CAS 16420-13-6

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Grundinformationen

Standard-SMILES: CN(C)C(=S)Cl
InChIKey: PHWISQNXPLXQRU-UHFFFAOYSA-N
Summenformel: C3H6ClNS
Durchschnittliche Molmasse: 123,61 g/mol
Monoisotopische Masse: 122,99094787

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: Dimethylthiocarbamoyl chloride
IUPAC: N,N-dimethylcarbamothioyl chloride
Lokaler Name: Dimethylthiocarbamoylchlorid
Englischer Name: Dimethylthiocarbamoyl chloride
Summenformel: C3H6ClNS
Molmasse: 123.6

Namen und Synonyme

Dimethylthiocarbamoyl chloride16420-13-6Carbamothioic chloride, dimethyl-XDX36AS4VHCarbamothioic chloride, N,N-dimethyl-DTXSID4066048DMTC-ClRefChem:134387DTXCID7035272240-468-5N,N-Dimethylcarbamothioic chlorideDIMETHYLCARBAMOTHIOIC CHLORIDE

Weitere Namen anzeigen

N,N-Dimethylaminothioformyl chloridethiocarbamoyLDiMethylthiocarbaMoyN,N-Dimethylaminothioformyldimethyl-carbamothioicchlorid

N,N-dimethylcarbamothioyl chlorideDimethylthiocarbamoylchloride(chloromethanethioyl)dimethylamineN,N-Dimethylthiocarbamoyl chlorideMFCD00004919Dimethylthyocarbamoyl clorideCarbamoyl chloride, dimethylthio-Dimethylthiocarbamyl chloride

Datenbank-Bezeichner

CAS: 16420-13-6
PubChem CID: 27871
DTXSID: DTXSID4066048
UNII: XDX36AS4VH
EC Number: 240-468-5
Nikkaji: J23.404D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 35,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 61,8

Experimentelle und physikochemische Eigenschaften

Chemical ClassesToxic Gases & Vapors -> Acid Halides

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physical DescriptionPale yellow solid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 39 · 39-43 °C (lit.)
Siedepunkt: 90 · 90-95 °C/0.5 mmHg (lit.)
Dichte: 1.204 · 1.204 (estimate)
Brechungsindex: 1.61 · 1.6100 (estimate)
Flammpunkt: 209 °F · 209 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in chloroform and tetrahydrofuran.
pka: 0.3 · 0.30±0.50(Predicted)
Aggregatzustand: Low Melting Crystalline Solid or Crystals
Farbe: Slightly yellow to yellow
Wasserlöslichkeit: reacts
BRN: 635823 · 635823
InChI: 1S/C3H6ClNS/c1-5(2)3(4)6/h1-2H3
InChIKey: PHWISQNXPLXQRU-UHFFFAOYSA-N
SMILES: CN(C)C(Cl)=S
CAS Datenbank: 16420 · 16420-13-6(CAS DataBase Reference)
NIST chemische Informationen: Carbamothioic chloride, dimethyl-(16420-13-6)
EPA chemische Informationen: Carbamothioic chloride, dimethyl- (16420-13-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H290 (13.2%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryCauses burns; Toxic by ingestion; [Alfa Aesar MSDS] See Dimethyl carbamoyl chloride.

Hazard Classes and CategoriesMet. Corr. 1 (13.2%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

F: 10-19-21
wgk: 2
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29302000
risk_code: 22-34-29-14
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45-8-30-22-27
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationCarbamothioic chloride, N,N-dimethyl-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenDimethylthiocarbamoyl chloride is used as an intermediate in the synthesis of pharmaceuticals. It finds application in chemoselective deoxygenation of pyridine-N-oxides. It is also used as a starting reagent in the synthesis of dimethylthiocarbamates.