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14812-19-2 molecular structure
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ethyl 12-chloro-12-oxododecanoate

ChemBase ID: 168302
Molecular Formular: C14H25ClO3
Molecular Mass: 276.7995
Monoisotopic Mass: 276.14922234
SMILES and InChIs

SMILES:
C(CCCCCCCCCC(=O)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)CCCCCCCCCCC(=O)Cl
InChI:
InChI=1S/C14H25ClO3/c1-2-18-14(17)12-10-8-6-4-3-5-7-9-11-13(15)16/h2-12H2,1H3
InChIKey:
QUYUIJCLWKVWJN-UHFFFAOYSA-N

Cite this record

CBID:168302 http://www.chembase.cn/molecule-168302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 12-chloro-12-oxododecanoate
IUPAC Traditional name
ethyl 12-chloro-12-oxododecanoate
Synonyms
12-Chloro-12-oxo-dodecanoic Acid Ethyl Ester
11-Chlorocarbonylundecanoic Acid Ethyl Ester
12-Chloro-12-oxododecanoic Acid Ethyl Ester
Dodecanedioic Acid Ethyl Ester Chloride
11-Ethoxycarbonyldodecanoyl Chloride
CAS Number
14812-19-2
PubChem SID
162262434
PubChem CID
4343651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E890460 external link Add to cart
PubChem 4343651 external link
Data Source Data ID Price
TRC
E890460 external link Add to cart Please log in.
Data Source Data ID
PubChem 4343651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.194098  LogD (pH = 7.4) 4.194098 
Log P 4.194098  Molar Refractivity 73.7212 cm3
Polarizability 29.230095 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds 13  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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