Home > Compound List > Compound details
13176-46-0 molecular structure
click picture or here to close

ethyl 4-bromo-3-oxobutanoate

ChemBase ID: 67291
Molecular Formular: C6H9BrO3
Molecular Mass: 209.03786
Monoisotopic Mass: 207.97350615
SMILES and InChIs

SMILES:
C(=O)(CC(=O)CBr)OCC
Canonical SMILES:
CCOC(=O)CC(=O)CBr
InChI:
InChI=1S/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
InChIKey:
MGDWUTQKXCZNAJ-UHFFFAOYSA-N

Cite this record

CBID:67291 http://www.chembase.cn/molecule-67291.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-bromo-3-oxobutanoate
IUPAC Traditional name
ethyl 4-bromo-3-oxobutanoate
Synonyms
Ethyl 4-bromoacetoacetate
Ethyl 4-bromo-3-oxobutanoate
4-Bromo-3-oxo-butyric acid ethyl ester
CAS Number
13176-46-0
MDL Number
MFCD07783015
PubChem SID
162033027
PubChem CID
575284

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.644549  H Acceptors
H Donor LogD (pH = 5.5) 1.2237384 
LogD (pH = 7.4) 1.2000248  Log P 1.2240493 
Molar Refractivity 39.7933 cm3 Polarizability 15.632339 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.586 expand Show data source
Storage Warning
Flammable expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
84% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle