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5308-51-0 molecular structure
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1-bromobutane-2,3-dione

ChemBase ID: 70447
Molecular Formular: C4H5BrO2
Molecular Mass: 164.9853
Monoisotopic Mass: 163.9472914
SMILES and InChIs

SMILES:
C(C(=O)C(=O)C)Br
Canonical SMILES:
CC(=O)C(=O)CBr
InChI:
InChI=1S/C4H5BrO2/c1-3(6)4(7)2-5/h2H2,1H3
InChIKey:
HOJZUQSKSVMXON-UHFFFAOYSA-N

Cite this record

CBID:70447 http://www.chembase.cn/molecule-70447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromobutane-2,3-dione
IUPAC Traditional name
1-bromobutane-2,3-dione
Synonyms
1-Bromobutane-2,3-dione
CAS Number
5308-51-0
MDL Number
MFCD11878583
PubChem SID
162036163
PubChem CID
10953880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10953880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.323151  H Acceptors
H Donor LogD (pH = 5.5) 1.1183386 
LogD (pH = 7.4) 1.1183385  Log P 1.1183386 
Molar Refractivity 29.2775 cm3 Polarizability 11.289815 Å3
Polar Surface Area 34.14 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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