Dibromoneopentyl glycol

Inquiry

Molecular Formula:

C5H10Br2O2

Molecular Weight:

261.94

CAS Number:

3296-90-0

Catalog Number:

3296-90-0

Product Information

Molecular Formula:

C5H10Br2O2

Molecular Weight:

261.94

Description

It is a brominated flame retardant, previously shown to be a multisite carcinogen in experimental animals. The compound is used as a fire retardant in unsaturated polyester resins, in molded products, and in rigid polyurethane foam. It shows clear evidence of carcinogenicity and genotoxicity activity.

Synonyms

1,3-Dibromo-2,2-dihydroxymethylpropane; 1,3-Dibromo-2,2-dimethylolpropane; 1,3-Propanediol, 2,2-bis(2-bromomethyl)-; 1,3-propanediol,2,2-bis(bromoethyl)-; 2,2-Bis(2-bromomethyl)-1,3-propanediol; 2,2-bis(bromomethyl)-3-propanediol; 2,2-Dibromomethyl-1,3-propane

IUPAC Name

2,2-bis(bromomethyl)propane-1,3-diol

Canonical SMILES

C(C(CO)(CBr)CBr)O

InChI

InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2

InChI Key

CHUGKEQJSLOLHL-UHFFFAOYSA-N

Boiling Point

455 °F at 760 mm Hg (decomposes) (NTP, 1992)

Melting Point

112-114 °C (lit.)

Flash Point

178.1°C

Purity

0.98

Density

1.977 g/cm3

Solubility

less than 1 mg/mL at 66° F (NTP, 1992);0.15 M;In water, 38 g/L at 25 °C

Appearance

Off-white powder.

Application

It is a brominated flame retardant, previously shown to be a multisite carcinogen in experimental animals.

Storage

Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.

Refractive Index

1.573

LogP

0.74720

Vapor Pressure

10 mm Hg ( 178 °C)

Henry's Law Constant

4.06X10-9 atm-cu m/mol at 25 °C (est)

Decomposition

When heated to decomposition it emits toxic fumes of /Bromine.

Safety Information

Hazards

H302 - H315 - H319 - H335 - H351

Precautionary Statement

P201 - P301 + P312 + P330 - P302 + P352 - P305 + P351 + P338 - P308 + P313

Computed Properties

XLogP3

0.5

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

261.90271 g/mol

Monoisotopic Mass

259.90475 g/mol

Topological Polar Surface Area

40.5Å²

Heavy Atom Count

Formal Charge

Complexity

67.4

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
CN-113684688-A	Preparation method of moisture-absorbing quick-drying antibacterial cotton fabric	2021-09-14
CN-113178617-A	Flame-retardant solid-liquid mixed solid electrolyte, preparation method thereof and lithium battery containing same	2021-04-19
JP-6971444-B1	flux	2021-02-26
RU-2757594-C1	Method for producing oligo-2,2-bis(azidomethyl)oxirans	2021-01-12
CN-112608486-A	High-conductivity carbon nanotube grafted polyurethane composite material and preparation method thereof	2020-12-02
CN-112473396-A	Anion exchange membrane material for diffusion dialysis acid recovery and preparation method thereof	2020-11-27
JP-2021041463-A	Flux and solder paste	2020-11-27
CN-112142947-A	Preparation method and application of multifunctional moisture-absorbing quick-drying type water-based antibacterial polyurethane finishing agent	2020-09-29
CN-112194787-A	Preparation method and application of degradable copolymer with near-infrared two-region photoresponse	2020-09-11
CN-112194787-B	Preparation method and application of degradable copolymer with near-infrared two-region photoresponse	2020-09-11

Literatures

PMID	Publication Date	Title	Journal
24273086	2014-03-01	Use of an avian hepatocyte assay and the avian Toxchip Polymerse chain reaction array for testing prioritization of 16 organic flame retardants	Environmental toxicology and chemistry
22281303	2012-06-01	Occupational exposures to chemicals as a possible etiology in premature ovarian failure: a critical analysis of the literature	Reproductive toxicology (Elmsford, N.Y.)
22019925	2011-12-18	Induction of DNA damage in human urothelial cells by the brominated flame retardant 2,2-bis(bromomethyl)-1,3-propanediol: role of oxidative stress	Toxicology
21754422	2011-05-01	1,1'-[(1,3-Dihydroxypropane-2,2-diyl)dimethylene]dipyridinium bis-(hexa-fluoro-phosphate)	Acta crystallographica. Section E, Structure reports online
21850113	2011-01-01	2,2-Bis(bromomethyl)-1,3-propanediol (technical grade)	Report on carcinogens : carcinogen profiles
20200232	2010-06-01	In vitro glucuronidation of 2,2-bis(bromomethyl)-1,3-propanediol by microsomes and hepatocytes from rats and humans	Drug metabolism and disposition: the biological fate of chemicals
20189218	2010-04-01	Chemical degradation of 2,2-bis(bromomethyl)propan-1,3-diol (DBNPG) in alkaline conditions	Chemosphere
19029203	2009-02-01	Absorption, distribution, metabolism, and excretion of 2,2-bis(bromomethyl)-1,3-propanediol in male fischer-344 rats	Drug metabolism and disposition: the biological fate of chemicals
17311802	2007-05-01	Application of genomic biomarkers to predict increased lung tumor incidence in 2-year rodent cancer bioassays	Toxicological sciences : an official journal of the Society of Toxicology
16690162	2006-08-10	Retardation of organo-bromides in a fractured chalk aquitard	Journal of contaminant hydrology

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