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4234-79-1 molecular structure
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ethyl 5-{1,2,3,4,6,7,8,9,10,10-decachloro-5-hydroxypentacyclo[5.3.0.02,6.03,9.04,8]decan-5-yl}-4-oxopentanoate

ChemBase ID: 158271
Molecular Formular: C17H12Cl10O4
Molecular Mass: 634.80478
Monoisotopic Mass: 629.76208566
SMILES and InChIs

SMILES:
CCOC(=O)CCC(=O)CC1(C2(C3(C4(C1(C1(C2(C3(C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O
Canonical SMILES:
CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl
InChI:
InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3
InChIKey:
POSKOXIJDWDKPH-UHFFFAOYSA-N

Cite this record

CBID:158271 http://www.chembase.cn/molecule-158271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-{1,2,3,4,6,7,8,9,10,10-decachloro-5-hydroxypentacyclo[5.3.0.02,6.03,9.04,8]decan-5-yl}-4-oxopentanoate
IUPAC Traditional name
kelevan
Synonyms
Kelevan
克来范
CAS Number
4234-79-1
MDL Number
MFCD00055538
Beilstein Number
2197868
PubChem SID
162252407
PubChem CID
20226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
35493 external link Add to cart Please log in.
Data Source Data ID
PubChem 20226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.28882  H Acceptors
H Donor LogD (pH = 5.5) 5.731222 
LogD (pH = 7.4) 5.731217  Log P 5.7312226 
Molar Refractivity 118.452 cm3 Polarizability 49.19155 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
PC8400000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
22-24-51/53 expand Show data source
Safety Statements
36/37-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H311-H411 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C17H12Cl10O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 35493 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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