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Substance Name: Pentaerythritol dibromide
RN: 3296-90-0
UNII: 4ZHG182S25
InChIKey: CHUGKEQJSLOLHL-UHFFFAOYSA-N

Molecular Formula

  • C5-H10-Br2-O2

Molecular Weight

  • 261.94
 

Classification Codes

Classification Codes

  • Mutation Data
  • Reproductive Effect
  • Tumor Data

Superlist Classification Code

  • Overall Carcinogenic Evaluation: Group 2B
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Names and Synonyms

Results Name

  • Pentaerythritol dibromide

Name of Substance

  • 2,2-Bis(bromomethyl)-1,3-propanediol

Synonyms

  • 1,3-Dibromo-2,2-dimethylolpropane
  • 1,3-Propanediol, 2,2-bis(2-bromomethyl)-
  • 1,3-Propanediol, 2,2-bis(bromomethyl)-
  • 2,2-Bis(2-bromomethyl)-1,3-propanediol
  • 2,2-Bis(bromomethyl)-1,3-propanediol
  • 2,2-Dibromomethyl-1,3-propanediol
  • 4-01-00-02554 (Beilstein Handbook Reference)
  • BRN 1304582
  • CCRIS 5972
  • Dibromoneopentyl glycol
  • Dibromopentaerythritol
  • EC 221-967-7
  • EINECS 221-967-7
  • FR 1138
  • HSDB 4184
  • NCI-C55516
  • NSC 9001
  • Pentaerythritol dibromide
  • Pentaerythritol dibromohydrin
  • UNII-4ZHG182S25

Systematic Names

  • 1,3-Propanediol, 2,2-bis(bromomethyl)-
  • 2,2-Bis(bromomethyl)propane-1,3-diol

Superlist Names

  • 1,3-Propanediol, 2,2-bis(bromomethyl)-
  • 2,2-Bis(bromomethyl)-1,3-propanediol
  • 2,2-Bis(bromomethyl)propane-1,3-diol

Registry Numbers

CAS Registry Number

  • 3296-90-0

FDA UNII

  • 4ZHG182S25

System Generated Number

  • 0003296900

Structure Descriptors

InChI

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

InChIKey

CHUGKEQJSLOLHL-UHFFFAOYSA-N

Smiles

C(CO)(CO)(CBr)CBr

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1200mg/kg (1200mg/kg)   National Technical Information Service. Vol. OTS0524337,
rat LD50 oral 1880mg/kg (1880mg/kg)   National Technical Information Service. Vol. OTS0524337,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 112-114 deg C   EXP
log P (octanol-water) 1.06 (none)   EXP
Water Solubility 3.80E+04 mg/L 25 EXP
Vapor Pressure 1.30E-05 mm Hg 25 EST
Henry's Law Constant 4.06E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.97E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.