1,3-Dichloropropene (cis+trans) - ≥92%(GC), mixture of cis and trans isomers , CAS No.542-75-6

CAS: 542-75-6 Cat. No.: D119391 Molecular Weight: 110.97 Beilstein Registry Number: 1719556 EC Number: 208-826-5

GRADE & PURITY ≥92%(GC), mixture of cis and trans isomers

Synonyms

AKOS025117018 | trans-1,3-Dichlorpropylene | 1,3-dichioropropene | 1,3-Dichloropropene | DTXSID1022057 | 1, 3-Dichloropropene | 1,3-dichloro-prop-1-ene | cis-/trans-1,3-Dichloropropene | Telone II, technical grade (with 1% epichlorohydrin) | Telone II, te

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

AKOS025117018 | trans-1, 3-Dichlorpropylene | 1, 3-dichioropropene | 1, 3-Dichloropropene | DTXSID1022057 | 1, 3-Dichloropropene | 1, 3-dichloro-prop-1-ene | cis-/trans-1, 3-Dichloropropene | Telone II, technical grade (with 1% epichlorohydrin) | Telone II, te

Specifications & Purity

≥92%(GC), mixture of cis and trans isomers

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥92%(GC)

Names and Identifiers

• Pubchem Sid: 488182932
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182932
• Canonical Smiles: C(C=CCl)Cl
• IUPAC Name: 1,3-dichloroprop-1-ene
• InChIKey: UOORRWUZONOOLO-UHFFFAOYSA-N
• INCHI: 1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2
• Isomeric SMILES: C(C=CCl)Cl
• WGK Germany: 3
• RTECS: UC8310000
• UN Number: 2047
• Packing Group: II
• Molecular Weight: 110.97
• Beilstein: 1719556
• Reaxy-Rn: 1719556
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719556&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Vinyl halides
• Subclass: Vinyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinyl chlorides
• Alternative Parents: Chloroalkenes Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Chloroalkene - Haloalkene - Vinyl chloride - Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
• External Descriptors: a small molecule

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: Practically Insoluble; Degree of Solubility in water: 2 g/l 20 °C; Miscible with Benzene,Acetone
• Sensitivity: Air Sensitive
• Refractive Index: 1.472
• Flash Point(°F): 25°C
• Flash Point(°C): 28°C
• Boil Point(°C): 97-112°C
• Molecular Weight: 110.970 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 109.969 Da
• Monoisotopic Mass: 109.969 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 31.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Yong Fan, Jing Lu, Zelin Yu, Xiao Qu, Shuang Guan.  (2022)  1,3-Dichloro-2-propanol-Induced Renal Tubular Cell Necroptosis through the ROS/RIPK3/MLKL Pathway.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:36000575] [10.1021/acs.jafc.2c02619]

2. Jianxia Sun, Shun Bai, Weibin Bai, Feiyan Zou, Lei Zhang, Guoqiang Li, Yunfeng Hu, Mingwei Li, Rian Yan, Zhijian Su, Yadong Huang.  (2014)  1,3-Dichloro-2-propanol inhibits progesterone production through the expression of steroidogenic enzymes and cAMP concentration in Leydig cells.  FOOD CHEMISTRY,      [PMID:24518350] [10.1016/j.foodchem.2014.01.017]