3-Chloropropyl isocyanate - ≥96% , CAS No.13010-19-0

CAS: 13010-19-0 Cat. No.: C107897 Molecular Weight: 119.55 EC Number: 626-146-0

GRADE & PURITY ≥96%

Synonyms

1-Chloro-3-isocyanatopropane | 1-chloro-3-isocyanato-propane | J-640334 | 3-Chloropropylisocyanate | 3-chloropropyl-isocyanate | AKOS005257607 | chloropropylisocyanate | LS-06430 | EN300-55635 | FT-0615489 | C3027 | GEO-00794 | J-800337 | DTXSID20156336 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Usually used in the preparation of 9,10-dimethoxy- and 9,10-diethoxy-5H-2,3,7,8,12b,13-hexahydroimidazo[1′,2′:3,4]pyrimido[6,1-a]isoquinolin-5-one,11,12-dimethoxy- and 11,12-diethoxy-2H,6H-3,4,8,9,13b,14-hexahydropyrimido[1′,2′:3,4]pyrimido[6,1-a]isoquinoline-6-one,N-[N′-(3-chloropropyl)-N′-nitrosocarbamoyl]-L-proline,1,3-oxazino[2,3-b]quinazolines via coupling with anthranilamide.

Specifications

Synonyms

1-Chloro-3-isocyanatopropane | 1-chloro-3-isocyanato-propane | J-640334 | 3-Chloropropylisocyanate | 3-chloropropyl-isocyanate | AKOS005257607 | chloropropylisocyanate | LS-06430 | EN300-55635 | FT-0615489 | C3027 | GEO-00794 | J-800337 | DTXSID20156336 |

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Canonical Smiles: C(CN=C=O)CCl
• IUPAC Name: 1-chloro-3-isocyanatopropane
• InChIKey: RQAVSDINDRNIKL-UHFFFAOYSA-N
• INCHI: 1S/C4H6ClNO/c5-2-1-3-6-4-7/h1-3H2
• Isomeric SMILES: C(CN=C=O)CCl
• WGK Germany: 3
• UN Number: 2206
• Molecular Weight: 119.55
• Reaxy-Rn: 1098789
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098789&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Isocyanates

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Isocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
• 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

• Sensitivity: Hygroscopic ;Heat sensitive
• Refractive Index: 1.452
• Flash Point(°F): 143.6 °F
• Flash Point(°C): 62 °C
• Boil Point(°C): 152-154°C
• Molecular Weight: 119.550 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 119.014 Da
• Monoisotopic Mass: 119.014 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 77.800
• 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

1. Liu Nijuan, Liu Jingjing, Niu Xiaohui, Wang Jia, Guo Ruibin, Mo Zunli.  (2021)  An electrochemical chiral sensor based on the synergy of chiral ionic liquid and 3D-NGMWCNT for tryptophan enantioselective recognition.  MICROCHIMICA ACTA,  188  (5): (1-13).  [PMID:33839948] [10.1007/s00604-021-04818-w]

2. Datong Wu, Wensheng Tan, Yin Yu, Baozhu Yang, Hongda Li, Yong Kong.  (2018)  A facile avenue to prepare chiral graphene sheets as electrode modification for electrochemical enantiorecognition.  ANALYTICA CHIMICA ACTA,      [PMID:30172332] [10.1016/j.aca.2018.06.029]

3. Datong Wu, Pengfei Cai, Zhihao Tao, Yuanjiang Pan.  (2015)  Specific ionic effect for simple and rapid colorimetric sensing assays of amino acids using gold nanoparticles modified with task-specific ionic liquid.  ANALYTICA CHIMICA ACTA,      [PMID:26703268] [10.1016/j.aca.2015.10.033]

4. Datong Wu, Ying Zhou, Pengfei Cai, Shanshan Shen, Yuanjiang Pan.  (2015)  Specific cooperative effect for the enantiomeric separation of amino acids using aqueous two-phase systems with task-specific ionic liquids.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:25888099] [10.1016/j.chroma.2015.03.047]