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3229-00-3 molecular structure
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1,3-dibromo-2,2-bis(bromomethyl)propane

ChemBase ID: 79681
Molecular Formular: C5H8Br4
Molecular Mass: 387.73302
Monoisotopic Mass: 383.73594826
SMILES and InChIs

SMILES:
BrCC(CBr)(CBr)CBr
Canonical SMILES:
BrCC(CBr)(CBr)CBr
InChI:
InChI=1S/C5H8Br4/c6-1-5(2-7,3-8)4-9/h1-4H2
InChIKey:
OYSVBCSOQFXYHK-UHFFFAOYSA-N

Cite this record

CBID:79681 http://www.chembase.cn/molecule-79681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dibromo-2,2-bis(bromomethyl)propane
IUPAC Traditional name
1,3-dibromo-2,2-bis(bromomethyl)propane
Synonyms
1,3-dibromo-2,2-di(bromomethyl)propane
Tetrakis(bromomethyl)methane
Pentaerythritol tetrabromide
PENTAERYTHRITOL TETRABROMIDE
四(溴甲基)甲烷
四溴化季戊四醇
CAS Number
3229-00-3
EC Number
221-764-3
MDL Number
MFCD00000210
Beilstein Number
1679275
PubChem SID
24887026
162044444
24898499
PubChem CID
76701

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.421762  LogD (pH = 7.4) 3.421762 
Log P 3.421762  Molar Refractivity 55.8657 cm3
Polarizability 22.008345 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-160 °C expand Show data source
158-160 °C(lit.) expand Show data source
Boiling Point
305-306 °C(lit.) expand Show data source
Density
2.596 g/mL at 25 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95% (HPLC) expand Show data source
96% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C(CH2Br)4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208494 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P4801 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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