Dimethylthiocarbamoyl chloride

HCID 27871
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Basic information

CAS
16420-13-6
Standard SMILES
CN(C)C(=S)Cl
InChIKey
PHWISQNXPLXQRU-UHFFFAOYSA-N
Molecular formula
C3H6ClNS
Average molar mass
123.61 g/mol
Monoisotopic mass
122.99094787

Overview

structure in first source

Names & identifiers

Preferred name
Dimethylthiocarbamoyl chloride
IUPAC
N,N-dimethylcarbamothioyl chloride
English name
Dimethylthiocarbamoyl chloride
Molecular formula
C3H6ClNS
Molecular weight
123.6

Names & synonyms

Dimethylthiocarbamoyl chloride16420-13-6Carbamothioic chloride, dimethyl-XDX36AS4VHCarbamothioic chloride, N,N-dimethyl-DTXSID4066048DMTC-ClRefChem:134387DTXCID7035272240-468-5N,N-Dimethylcarbamothioic chlorideDIMETHYLCARBAMOTHIOIC CHLORIDE
Show more names
N,N-Dimethylaminothioformyl chloridethiocarbamoyLDiMethylthiocarbaMoyN,N-Dimethylaminothioformyldimethyl-carbamothioicchlorid
N,N-dimethylcarbamothioyl chlorideDimethylthiocarbamoylchloride(chloromethanethioyl)dimethylamineN,N-Dimethylthiocarbamoyl chlorideMFCD00004919Dimethylthyocarbamoyl clorideCarbamoyl chloride, dimethylthio-Dimethylthiocarbamyl chloride

Database identifiers

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

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
35.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
6

Experimental & physicochemical properties

Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physical DescriptionPale yellow solid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
39 · 39-43 °C (lit.)
Boiling point
90 · 90-95 °C/0.5 mmHg (lit.)
Density
1.204 · 1.204 (estimate)
refractive index
1.61 · 1.6100 (estimate)
Flash point
209 °F · 209 °F
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazards SummaryCauses burns; Toxic by ingestion; [Alfa Aesar MSDS] See Dimethyl carbamoyl chloride.
Hazard Classes and CategoriesMet. Corr. 1 (13.2%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

F
10-19-21
PPE
Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk
2
tsca
TSCA listed
ridadr
UN 3261 8/PG 2
hs_code
29302000

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCarbamothioic chloride, N,N-dimethyl-: ACTIVE
Applications · 2 items

UsesDimethylthiocarbamoyl 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.

UsesDimethylthiocarbamoyl chloride was used in chemoselective deoxygenation of pyridine-N-oxides. It was used in the synthesis of (±)-thia-calanolide A. It was used as starting reagent in the synthesis of dimethylthiocarbamates.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]

Related reactions

254 records
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Compound notes

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