Dimethylaminothioformyl chloride - ≥97%(GC) , CAS No.16420-13-6

CAS: 16420-13-6 Cat. No.: N135547 Molecular Weight: 123.6 Beilstein Registry Number: 4(3)147 EC Number: 240-468-5

GRADE & PURITY ≥97%(GC)

Synonyms

DIMETHYLCARBAMOTHIOIC CHLORIDE | A19458 | N,N-dimethyl thiocarbamoyl chloride | BBL027489 | dimethylthiocarbarnoylchloride | W-107947 | dimethylcarbamothioyl chloride | Dimethylthyocarbamoyl cloride | N,N-Dimethylthiocarbamoyl chloride | Dimethylthiocarba

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Chemoselective deoxygenation of pyridine-N-oxides.
It 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.

Specifications

Synonyms

DIMETHYLCARBAMOTHIOIC CHLORIDE | A19458 | N, N-dimethyl thiocarbamoyl chloride | BBL027489 | dimethylthiocarbarnoylchloride | W-107947 | dimethylcarbamothioyl chloride | Dimethylthyocarbamoyl cloride | N, N-Dimethylthiocarbamoyl chloride | Dimethylthiocarba

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: CN(C)C(=S)Cl
• IUPAC Name: N,N-dimethylcarbamothioyl chloride
• InChIKey: PHWISQNXPLXQRU-UHFFFAOYSA-N
• INCHI: 1S/C3H6ClNS/c1-5(2)3(4)6/h1-2H3
• Isomeric SMILES: CN(C)C(=S)Cl
• WGK Germany: 2
• Molecular Weight: 123.6
• Beilstein: 4(3)147
• Reaxy-Rn: 635823
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635823&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thiocarbonyl compounds
      • Subclass Thiocarbamic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thiocarbonyl compounds
• Subclass: Thiocarbamic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiocarbamic acid halides
• Alternative Parents: Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiocarbamic acid halide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thiocarbamic acid halides. These are organic compounds containing a functional group with the general structure R1C(=S)N(R2)R3 (R1=halogen; R2,R3=H, alkyl, aryl).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility in water: Reacts ;Soluble in chloroform and tetrahydrofuran.
• Sensitivity: heat & Moisture sensitive
• Flash Point(°F): 208.4 °F
• Flash Point(°C): 98 °C
• Boil Point(°C): 102 °C/12 mmHg
• Melt Point(°C): 42 °C
• Molecular Weight: 123.610 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.991 Da
• Monoisotopic Mass: 122.991 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 61.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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2. Wenlu Wang, Yi Jing.  (2024)  Preparation of double-effect water-proof and oil-proof paper based on carboxylated nanocellulose emulsified acrylate polymer.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2024.118995]

3. Lijun Chen, Wanting Zhao, Zheqing Gong.  (2024)  Properties and characterization of cross-linked VAc-VeoVa10 latex emulsified with reactive surfactants.  Pigment & Resin Technology,      [PMID:] [10.1108/PRT-03-2024-0029]

4. Yanli Qi, Jiali Huang, Shaopan Qin, Maoyin Yan, Xiaobing Huang, Yurong Ren.  (2024)  An In Situ Polymerization Gel Polymer Electrolyte Based on Pentaerythritol Tetracrylate for High-Performance Lithium-Ion Batteries.  ACS Applied Materials & Interfaces,      [PMID:39565953] [10.1021/acsami.4c16084]

5. Tao Yu, Jiangjiexing Wu, Yuhe Shen, Anastasia Penkova, Wei Qi, Rongxin Su.  (2024)  Transparent coating based on multienzyme-mimicking Janus nanozyme for synergetic biofouling control in seawater.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.155144]