Home > Compound List > Compound details
5456-23-5 molecular structure
click picture or here to close

2-bromo-2-ethylbutanoic acid

ChemBase ID: 10659
Molecular Formular: C6H11BrO2
Molecular Mass: 195.05434
Monoisotopic Mass: 193.99424159
SMILES and InChIs

SMILES:
C(C(C(=O)O)(CC)Br)C
Canonical SMILES:
CCC(C(=O)O)(CC)Br
InChI:
InChI=1S/C6H11BrO2/c1-3-6(7,4-2)5(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKey:
CBRCMTPPRWRXJS-UHFFFAOYSA-N

Cite this record

CBID:10659 http://www.chembase.cn/molecule-10659.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-2-ethylbutanoic acid
IUPAC Traditional name
2-bromo-2-ethylbutanoic acid
Synonyms
α-BROMODIETHYLACETIC ACID
2-Bromodiethylacetic acid
CAS Number
5456-23-5
MDL Number
MFCD00046512
PubChem SID
160973966
PubChem CID
220965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 220965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3671157  H Acceptors
H Donor LogD (pH = 5.5) 0.42708313 
LogD (pH = 7.4) -0.86492693  Log P 2.5460682 
Molar Refractivity 38.6356 cm3 Polarizability 15.205618 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
120°C/75mm expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201370 external link
MP Biomedicals Rare Chemical collection

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