Pentaerythrityl tetrabromide

Base Information

• Chemical Name: Pentaerythrityl tetrabromide
• CAS No.: 3229-00-3
• Deprecated CAS: 50995-89-6
• Molecular Formula: C5H8 Br4
• Molecular Weight: 387.735
• Hs Code.: 29033990
• European Community (EC) Number: 221-764-3
• NSC Number: 8998
• DSSTox Substance ID: DTXSID1062916
• Nikkaji Number: J13.011G
• Wikidata: Q72504619
• Mol file: 3229-00-3.mol

Synonyms:Pentaerythrityl tetrabromide;3229-00-3;Pentaerythritol tetrabromide;1,3-Dibromo-2,2-bis(bromomethyl)propane;Pentaerythrityl bromide;Tetrakis(bromomethyl)methane;Tetrabromoneopentane;Propane, 1,3-dibromo-2,2-bis(bromomethyl)-;Tetra(bromomethyl)methane;PENTAERYTHRITYLTETRABROMIDE;NSC 8998;2,2-Bis(bromomethyl)-1,3-dibromopropane;EINECS 221-764-3;MFCD00000210;C5H8Br4;Pentaerythrit-tetrabromid;tetrakis-(bromomethyl)methane;SCHEMBL432313;C5-H8-Br4;DTXSID1062916;NSC8998;Pentaerythritol tetrabromide, 96%;NSC-8998;AKOS005146228;50995-89-6;BP-12517;SY050984;1,3-Dibromo-2,2-bis-bromomethyl propane;Propane,3-dibromo-2,2-bis(bromomethyl)-;CS-0187604;FT-0634733;P0752;EN300-125619;F20416;J-018694

Chemical Property of Pentaerythrityl tetrabromide

Chemical Property:

• Vapor Pressure: 0.00976mmHg at 25°C
• Melting Point: 158-160 °C(lit.)
• Refractive Index: 1.6208 (estimate)
• Boiling Point: 305-306 °C(lit.)
• Flash Point: 152.5°C
• PSA: 0.00000
• Density: 2.366g/cm³
• LogP: 3.55240
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 387.73185
• Heavy Atom Count: 9
• Complexity: 51.8

Purity/Quality:

97% ^*data from raw suppliers

Pentaerythrityl Tetrabromide ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(CBr)(CBr)CBr)Br
• Uses: Pentaerythritol tetrabromide is generally used as a flexible organic linker to build three-dimensional molecular frameworks such as dendrimers and metal-organic frameworks (MOFs). It can also be used in the synthesis of spiropentane, which is the simplest spiro-cycloalkane.

Technology Process of Pentaerythrityl tetrabromide

There total 14 articles about Pentaerythrityl tetrabromide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 86.0%

2,2-bis(bromomethyl)-3-bromo-propan-1-ol (1522-92-5) → pentaerythritol tetrabromide (3229-00-3)

Guidance literature:

2,2-bis(bromomethyl)-3-bromo-propan-1-ol; With benzenesulfonyl chloride; In pyridine; at 35 - 50 ℃; for 0.8h; Green chemistry;

With sodium bromide; at 140 - 150 ℃; for 13h; Temperature; Solvent; Reagent/catalyst; Green chemistry;

Reference yield: 80.0%

bis(bromomethyl)bis(hydroxymethyl)methane (3296-90-0) → pentaerythritol tetrabromide (3229-00-3)

Guidance literature:

bis(bromomethyl)bis(hydroxymethyl)methane; With p-toluenesulfonyl chloride; In pyridine; at 0 - 20 ℃; for 12h; Large scale; Green chemistry;

With sodium bromide; In diethylene glycol; at 140 - 150 ℃; for 24h; Temperature; Reagent/catalyst; Large scale; Green chemistry;

Reference yield: 78.0%

pentaerythritol tetrabenzenesulfonate → pentaerythritol tetrabromide (3229-00-3)

Guidance literature:

With sodium bromide; In diethylene glycol; at 140 - 150 ℃; for 14h; Green chemistry;

upstream raw materials:

Pentaerythritol

3,3-bis(bromomethyl)oxetane

pentaerythritol tetratosylate

Pentaerythrityl benzenesulfonate

Downstream raw materials:

1,3-bis-p-tolyloxy-2,2-bis-p-tolyloxymethyl-propane

tetrakis[(4-nitrophenoxy)methyl]methane

spiro[3.3]heptane-2,6-dicarboxylic acid

tetramethyl pentaerythritol