Tris(2-chloroethyl) Phosphate - ≥93%(GC) , CAS No.115-96-8

CAS: 115-96-8 Cat. No.: T162660 Molecular Weight: 285.48 Beilstein Registry Number: 1(2)337 EC Number: 204-118-5 PubChem CID: 8295

GRADE & PURITY ≥93%(GC)

Synonyms

NCGC00258806-01 | J-003352 | Tris( | MFCD00000967 | Tri-beta-chloroethyl phosphate | TRIS(2-CHLOROETHYL) PHOSPHATE [HSDB] | Tris-(2-chloroethyl)fosfat | AKOS009029110 | Tox21_201254 | Ethanol, 2-chloro-, phosphate (3:1) | Tris(2-chloroethyl) orthophosphat

Storage

Room temperature

Shipped In

Normal

Overview

Tris(2-chloroethyl) phosphate is used as a flame retardant in plastics, especially inflexible foams used in automobiles and furniture and in rigid foams used for building insulation.

Usually used in dynamic air sampling of airborne organophosphate triesters using a solid-phase microextraction device.

Specifications

Synonyms

NCGC00258806-01 | J-003352 | Tris( | MFCD00000967 | Tri-beta-chloroethyl phosphate | TRIS(2-CHLOROETHYL) PHOSPHATE [HSDB] | Tris-(2-chloroethyl)fosfat | AKOS009029110 | Tox21_201254 | Ethanol, 2-chloro-, phosphate (3:1) | Tris(2-chloroethyl) orthophosphat

Specifications & Purity

≥93%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥93%(GC)

Names and Identifiers

• Pubchem Sid: 488180746
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180746
• Canonical Smiles: C(CCl)OP(=O)(OCCCl)OCCCl
• IUPAC Name: tris(2-chloroethyl) phosphate
• InChIKey: HQUQLFOMPYWACS-UHFFFAOYSA-N
• INCHI: 1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
• Isomeric SMILES: C(CCl)OP(=O)(OCCCl)OCCCl
• WGK Germany: 3
• RTECS: KK2450000
• PubChem CID: 8295
• UN Number: 2810
• Packing Group: I
• Molecular Weight: 285.48
• Beilstein: 1(2)337
• Reaxy-Rn: 1710938

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Alkyl phosphates
          • Level6 Trialkyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Alkyl phosphates
• Direct Parent: Trialkyl phosphates
• Alternative Parents: Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkyl phosphate - Organic oxygen 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 trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.
• External Descriptors: organochlorine compound - trialkyl phosphate

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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Alcohol
• Refractive Index: 1.472
• Flash Point(°F): 449.6 °F
• Flash Point(°C): 232 °C
• Boil Point(°C): 192 °C/10 mmHg
• Molecular Weight: 285.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 283.954 Da
• Monoisotopic Mass: 283.954 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 152.000
• 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

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