3-Chloropropionyl chloride - ≥98% , CAS No.625-36-5

CAS: 625-36-5 Cat. No.: C433142 Molecular Weight: 126.97 Beilstein Registry Number: 635814 EC Number: 210-890-4

GRADE & PURITY ≥98%

Synonyms

EN300-20450 | J-512329 | FT-0615521 | (CHLOROMETHYL)ACETYL CHLORIDE | 3-cloropropionyl chloride | C3H4Cl2O | InChI=1/C3H4Cl2O/c4-2-1-3(5)6/h1-2H | NSC84180 | NSC-84180 | .OMEGA.-CHLOROPROPIONYL CHLORIDE | betachloropropionyl chloride | beta-Chloropropiony

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

It is irritating and can induce tears. React violently with water, ethanol, nucleophilic solvents, etc. Used as an intermediate in organic synthesis. 

Application：

3-Chloropropionyl chloride for synthesis. CAS No. 625-36-5, EC Number 210-890-4.

Specifications

Synonyms

EN300-20450 | J-512329 | FT-0615521 | (CHLOROMETHYL)ACETYL CHLORIDE | 3-cloropropionyl chloride | C3H4Cl2O | InChI=1/C3H4Cl2O/c4-2-1-3(5)6/h1-2H | NSC84180 | NSC-84180 | .OMEGA.-CHLOROPROPIONYL CHLORIDE | betachloropropionyl chloride | beta-Chloropropiony

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CCl)C(=O)Cl
• IUPAC Name: 3-chloropropanoyl chloride
• InChIKey: INUNLMUAPJVRME-UHFFFAOYSA-N
• INCHI: 1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2
• Isomeric SMILES: C(CCl)C(=O)Cl
• WGK Germany: 1
• UN Number: 3390
• Molecular Weight: 126.97
• Beilstein: 635814
• Reaxy-Rn: 635814
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635814&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Acyl halides
      • Subclass Acyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Acyl halides
• Subclass: Acyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl chlorides
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
• 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: Light and Moisture sensitive.
• Refractive Index: 1.456-1.458
• Flash Point(°F): 138°F
• Flash Point(°C): 59°C
• Boil Point(°C): 143-145°C
• Melt Point(°C): -32°C
• Molecular Weight: 126.970 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 125.964 Da
• Monoisotopic Mass: 125.964 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 52.800
• 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. Lixia Lin, Huizhi Du.  (2018)  An anthraquinone compound and its protective effects against homocysteine-induced cytotoxicity and oxidative stress.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:29800895] [10.1016/j.saa.2018.05.058]

2. Qiulin Yuan, Dan Liu, Yong Deng, Ying Ling, Haoyu Tang.  (2014)  Facile Synthesis and Solid-State Properties of Liquid-Crystalline Polypeptides Bearing Biphenyl Mesogens and Alkyl Tails.  MACROMOLECULAR CHEMISTRY AND PHYSICS,  216  (2): (196-204).  [PMID:] [10.1002/macp.201400362]