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1346602-55-8 molecular structure
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1-chloro-3-hydroxypropan-2-yl octadecanoate

ChemBase ID: 177867
Molecular Formular: C21H41ClO3
Molecular Mass: 377.00144
Monoisotopic Mass: 376.27442285
SMILES and InChIs

SMILES:
C(C(OC(=O)CCCCCCCCCCCCCCCCC)CCl)O
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC(CCl)CO
InChI:
InChI=1S/C21H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,23H,2-19H2,1H3
InChIKey:
QVDKLQCGMGDAPK-UHFFFAOYSA-N

Cite this record

CBID:177867 http://www.chembase.cn/molecule-177867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-hydroxypropan-2-yl octadecanoate
IUPAC Traditional name
1-chloro-3-hydroxypropan-2-yl octadecanoate
Synonyms
Octadecanoic Acid 2-Chloro-1-(hydroxymethyl)ethyl Ester-d5
Stearic Acid 2-Chloro-1-(hydroxymethyl)ethyl Ester-d5
rac 2-Stearoyl-3-chloropropanediol-d5, 95%
CAS Number
1346602-55-8
PubChem SID
164233777
PubChem CID
71752240

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S686532 external link Add to cart
PubChem 71752240 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71752240 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.613432  H Acceptors
H Donor LogD (pH = 5.5) 7.325769 
LogD (pH = 7.4) 7.325769  Log P 7.325769 
Molar Refractivity 106.3605 cm3 Polarizability 42.605667 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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