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5436-93-1 molecular structure
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decyl 2-bromoacetate

ChemBase ID: 229237
Molecular Formular: C12H23BrO2
Molecular Mass: 279.21382
Monoisotopic Mass: 278.08814198
SMILES and InChIs

SMILES:
C(=O)(OCCCCCCCCCC)CBr
Canonical SMILES:
CCCCCCCCCCOC(=O)CBr
InChI:
InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-15-12(14)11-13/h2-11H2,1H3
InChIKey:
OMRFZIDOMSMRSP-UHFFFAOYSA-N

Cite this record

CBID:229237 http://www.chembase.cn/molecule-229237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
decyl 2-bromoacetate
IUPAC Traditional name
decyl 2-bromoacetate
Synonyms
Bromo-acetic acid decyl ester
CAS Number
5436-93-1
MDL Number
MFCD06654897
PubChem SID
164285147
PubChem CID
228695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01539 external link Add to cart Please log in.
Data Source Data ID
PubChem 228695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6366982  LogD (pH = 7.4) 4.6366982 
Log P 4.6366982  Molar Refractivity 66.6291 cm3
Polarizability 26.27978 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
35 - 36°C expand Show data source
Hydrophobicity(logP)
5.196 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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