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1522-92-5 molecular structure
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3-bromo-2,2-bis(bromomethyl)propan-1-ol

ChemBase ID: 67663
Molecular Formular: C5H9Br3O
Molecular Mass: 324.83636
Monoisotopic Mass: 321.82035091
SMILES and InChIs

SMILES:
C(C(CBr)(CBr)CBr)O
Canonical SMILES:
OCC(CBr)(CBr)CBr
InChI:
InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
InChIKey:
QEJPOEGPNIVDMK-UHFFFAOYSA-N

Cite this record

CBID:67663 http://www.chembase.cn/molecule-67663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2,2-bis(bromomethyl)propan-1-ol
IUPAC Traditional name
3-bromo-2,2-bis(bromomethyl)propan-1-ol
Synonyms
3-Bromo-2,2-bis(bromomethyl)propanol
CAS Number
1522-92-5
MDL Number
MFCD00021982
PubChem SID
162033398
PubChem CID
15206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.029937  H Acceptors
H Donor LogD (pH = 5.5) 1.8816749 
LogD (pH = 7.4) 1.8816749  Log P 1.8816749 
Molar Refractivity 49.8312 cm3 Polarizability 19.585218 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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