Pentaerythrityl Tetrachloride - ≥98%(GC) , CAS No.3228-99-7

CAS: 3228-99-7 Cat. No.: P138670 Molecular Weight: 209.92 Beilstein Registry Number: 1(4)336 EC Number: 221-763-8 PubChem CID: 76700

GRADE & PURITY ≥98%(GC)

Synonyms

NSC405471 | NSC-405471 | STL453713 | A24648 | DTXSID90186029 | NSC 405471 | Pentaerythritol tetrachloride | FT-0634732 | Methane, tetrakis(chloromethyl)-;pentaerythritoltetrachloride;Propane, 1,3-dichloro-2,2-bis(chloromethyl)- | MFCD00018913 | UNII-CHR4T

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC405471 | NSC-405471 | STL453713 | A24648 | DTXSID90186029 | NSC 405471 | Pentaerythritol tetrachloride | FT-0634732 | Methane, tetrakis(chloromethyl)-;pentaerythritoltetrachloride;Propane, 1, 3-dichloro-2, 2-bis(chloromethyl)- | MFCD00018913 | UNII-CHR4T

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C(C(CCl)(CCl)CCl)Cl
• IUPAC Name: 1,3-dichloro-2,2-bis(chloromethyl)propane
• InChIKey: KPZGRMZPZLOPBS-UHFFFAOYSA-N
• INCHI: 1S/C5H8Cl4/c6-1-5(2-7,3-8)4-9/h1-4H2
• Isomeric SMILES: C(C(CCl)(CCl)CCl)Cl
• PubChem CID: 76700
• Molecular Weight: 209.92
• Beilstein: 1(4)336
• Reaxy-Rn: 1698943

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organochlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organochlorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organochlorides
• Alternative Parents: Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine 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

• Solubility: Insoluble in water.
• Boil Point(°C): 110°C/12mmHg
• Melt Point(°C): 95-98°C
• Molecular Weight: 209.900 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 209.935 Da
• Monoisotopic Mass: 207.938 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 51.800
• 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. Tianlong Yu, Shixiang Lu, Wenguo Xu.  (2018)  A reliable filter for oil-water separation: Bismuth coated superhydrophobic/superoleophilic iron mesh.  JOURNAL OF ALLOYS AND COMPOUNDS,      [PMID:] [10.1016/j.jallcom.2018.07.305]

2. Yuze Zhou, Qian Feng, Ruipeng Huang, Zhigang Liu, Jiaying Lei, Yumeng Wang, Dongyan Tang.  (2024)  A Strategy of End Anchoring to Poly(N-isopropylacrylamide) Chains for the Thermo-Driven Controllable Oil–Water Separation.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.3c03084]

3. Shuofan Li, Jianxun Wu, Yidi Wang, Yunyun Li, Weilai Zhang, Yahe Zhang, Kaiyuan He, Chuxuan Cai, Gangyue Bian, Hangzhou Wang, Ye Ji, Quan Shi.  (2022)  Semi-quantitative analysis of molecular composition for petroleum fractions using electrospray ionization high-resolution mass spectrometry.  FUEL,      [PMID:] [10.1016/j.fuel.2022.127049]