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3296-90-0 molecular structure
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2,2-bis(bromomethyl)propane-1,3-diol

ChemBase ID: 83535
Molecular Formular: C5H10Br2O2
Molecular Mass: 261.9397
Monoisotopic Mass: 259.90475356
SMILES and InChIs

SMILES:
BrCC(CBr)(CO)CO
Canonical SMILES:
OCC(CBr)(CBr)CO
InChI:
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2
InChIKey:
CHUGKEQJSLOLHL-UHFFFAOYSA-N

Cite this record

CBID:83535 http://www.chembase.cn/molecule-83535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-bis(bromomethyl)propane-1,3-diol
IUPAC Traditional name
2,2-bis(bromomethyl)propane-1,3-diol
Synonyms
Dibromoneopentyl glycol
2,2-Bis(bromomethyl)-1,3-propanediol
2,2-Di(bromomethyl)propane-1,3-diol
2,2-Bis(bromomethyl)-1,3-propanediol
1,3-Dibromo-2,2-bis(hydroxymethyl)propane
1,3-Dibromo-2,2-dimethylolpropane
FR 1138
FR 522
NSC 9001
Pentaerythritol Dibromohydrin
Pentaerythritol Dibromide
2,2-bis(bromomethyl)propane-1,3-diol
2,2-二(溴甲基)-1,3-丙二醇
CAS Number
3296-90-0
EC Number
221-967-7
MDL Number
MFCD00004688
PubChem SID
24858219
162070652
PubChem CID
18692

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.6855755  H Acceptors
H Donor LogD (pH = 5.5) 0.34158772 
LogD (pH = 7.4) 0.3415877  Log P 0.34158772 
Molar Refractivity 43.7967 cm3 Polarizability 17.185112 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112-114 °C(lit.) expand Show data source
112-114°C expand Show data source
Vapor Pressure
10 mmHg ( 178 °C) expand Show data source
Hydrophobicity(logP)
0.067 expand Show data source
RTECS
TY3195500 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38-40 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335-H351 expand Show data source
GHS Precautionary statements
P261-P281-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOCH2C(CH2Br)2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 301930 external link
Packaging
1, 3 kg in glass bottle
25 g in glass bottle
Toronto Research Chemicals - P269970 external link
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 evidenc

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Heddle, J., et al.: Mutat. Res., 123, 61 (1983)
  • • Hayashi, M., et al.: Food Chem. Toxicol., 26, 485 (1983)
  • • Myhr, B., et al.: Environ. Mol. Mutagen., 18, 51 (1983)
  • • LeBoeuf, R., et al.: Mutat. Res., 356, 85 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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