Diallylcarbamyl chloride - ≥95% , CAS No.25761-72-2

CAS: 25761-72-2 Cat. No.: D135405 Molecular Weight: 159.61 EC Number: 624-311-1

GRADE & PURITY ≥95%

Synonyms

Diallylcarbamyl chloride|25761-72-2|diallylcarbamic chloride|N,N-bis(prop-2-enyl)carbamoyl chloride|N,N-BIS(PROP-2-EN-1-YL)CARBAMOYL CHLORIDE|diallylcarbamicchloride|diallylcarbamoyl chloride|n,n-diallylcarbamoyl chloride|SCHEMBL692534|Diallylcarbamyl chl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Diallylcarbamyl chloride | 25761-72-2 | diallylcarbamic chloride | N, N-bis(prop-2-enyl)carbamoyl chloride | N, N-BIS(PROP-2-EN-1-YL)CARBAMOYL CHLORIDE | diallylcarbamicchloride | diallylcarbamoyl chloride | n, n-diallylcarbamoyl chloride | SCHEMBL692534 | Diallylcarbamyl chl

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C=CCN(CC=C)C(=O)Cl
• IUPAC Name: N,N-bis(prop-2-enyl)carbamoyl chloride
• InChIKey: MGQPJLWKFQNTOZ-UHFFFAOYSA-N
• INCHI: 1S/C7H10ClNO/c1-3-5-9(6-4-2)7(8)10/h3-4H,1-2,5-6H2
• Isomeric SMILES: C=CCN(CC=C)C(=O)Cl
• WGK Germany: 3
• Molecular Weight: 159.61
• Reaxy-Rn: 742065
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742065&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Carbamic acids and derivatives
            • Level7 Carbamic acid halides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamic acid halides
• Alternative Parents: Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid halide - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbamic acid halides. These are compounds containing a carbamic acid derivative linked to a halogen atom.
• 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

• Flash Point(°F): 185 °F
• Flash Point(°C): 85 °C
• Molecular Weight: 159.610 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 159.045 Da
• Monoisotopic Mass: 159.045 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 135.000
• 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

1. Bin Gao, Qiaoping Zhang, Xiaoyu Wang, Meiyu Wang, Xiang-kui Ren, Jintang Guo, Shihai Xia, Wencheng Zhang, Yakai Feng.  (2019)  A “self-accelerating endosomal escape” siRNA delivery nanosystem for significantly suppressing hyperplasia via blocking the ERK2 pathway.  Biomaterials Science,  7  (8): (3307-3319).  [PMID:31204746] [10.1039/C9BM00451C]