Pentaerythritol Tribromide - ≥98% , CAS No.1522-92-5

CAS: 1522-92-5 Cat. No.: P160112 Molecular Weight: 324.84 Beilstein Registry Number: 1(4)1693 EC Number: 622-370-8 PubChem CID: 15206

GRADE & PURITY ≥98%

Synonyms

C5H9Br3O | Tribomoneopentyl alcohol | 2,2-Tris(bromomethyl)ethanol | 2-bromomethyl-2-hydroxymethyl-1,3-dibromopropane | 3-Bromo-2,2-bis(bromomethyl)-1-propanol | 4-01-00-01693 (Beilstein Handbook Reference) | Tribromoneopentanol, s- | 1-Propanol, 2,2-dime

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

C5H9Br3O | Tribomoneopentyl alcohol | 2, 2-Tris(bromomethyl)ethanol | 2-bromomethyl-2-hydroxymethyl-1, 3-dibromopropane | 3-Bromo-2, 2-bis(bromomethyl)-1-propanol | 4-01-00-01693 (Beilstein Handbook Reference) | Tribromoneopentanol, s- | 1-Propanol, 2, 2-dime

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182081
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182081
• Canonical Smiles: C(C(CBr)(CBr)CBr)O
• IUPAC Name: 3-bromo-2,2-bis(bromomethyl)propan-1-ol
• InChIKey: QEJPOEGPNIVDMK-UHFFFAOYSA-N
• INCHI: 1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
• Isomeric SMILES: C(C(CBr)(CBr)CBr)O
• RTECS: UA7410000
• PubChem CID: 15206
• Molecular Weight: 324.84
• Beilstein: 1(4)1693
• Reaxy-Rn: 1738921

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• 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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in acetone, toluene. insoluble in water
• Boil Point(°C): 131 °C/2.5 mmHg
• Melt Point(°C): 67 °C
• Molecular Weight: 324.840 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 323.818 Da
• Monoisotopic Mass: 321.82 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 64.300
• 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. Junyi Lu, Hongyi Tu, Guangxin Gu.  (2023)  Synthesis of brominated flame retardants with different brominated structures and study on flame retardancy of polystyrene resin.  REACTIVE & FUNCTIONAL POLYMERS,      [PMID:] [10.1016/j.reactfunctpolym.2023.105769]