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115-27-5 molecular structure
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(1R,7S)-1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

ChemBase ID: 150127
Molecular Formular: C9H2Cl6O3
Molecular Mass: 370.82838
Monoisotopic Mass: 367.81351
SMILES and InChIs

SMILES:
C12C(C(=O)OC1=O)[C@@]1(C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES:
O=C1OC(=O)C2C1[C@]1(Cl)C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl
InChI:
InChI=1S/C9H2Cl6O3/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15/h1-2H/t1?,2?,7-,8+
InChIKey:
FLBJFXNAEMSXGL-SBUZQEQSSA-N

Cite this record

CBID:150127 http://www.chembase.cn/molecule-150127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,7S)-1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
IUPAC Traditional name
(1R,7S)-1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Synonyms
Chlorendic anhydride
1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic anhydride
氯菌酸酐
1,4,5,6,7,7-六氯-5-降冰片烯-2,3-二甲酸酐
CAS Number
115-27-5
EC Number
204-077-3
MDL Number
MFCD00080438
Beilstein Number
92693
PubChem SID
162244289
24846601
PubChem CID
11122236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
103268 external link Add to cart Please log in.
Data Source Data ID
PubChem 11122236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.998971  H Acceptors
H Donor LogD (pH = 5.5) 3.394897 
LogD (pH = 7.4) 3.3948967  Log P 3.1615636 
Molar Refractivity 68.5696 cm3 Polarizability 27.461027 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
235-239 °C(lit.) expand Show data source
Vapor Density
13 (vs air) expand Show data source
RTECS
RB9080000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
25 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H2Cl6O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 103268 external link
Packaging
1 kg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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