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22538-64-3 molecular structure
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(1R,5R)-2,4-dioxo-3-oxabicyclo[3.1.0]hexane-6-carbonyl chloride

ChemBase ID: 77809
Molecular Formular: C6H3ClO4
Molecular Mass: 174.53862
Monoisotopic Mass: 173.97198626
SMILES and InChIs

SMILES:
O1C(=O)[C@@H]2[C@H](C2C(=O)Cl)C1=O
Canonical SMILES:
ClC(=O)C1[C@H]2[C@H]1C(=O)OC2=O
InChI:
InChI=1S/C6H3ClO4/c7-4(8)1-2-3(1)6(10)11-5(2)9/h1-3H/t2-,3-/m0/s1
InChIKey:
WCMQGXALRNMYNI-HRFVKAFMSA-N

Cite this record

CBID:77809 http://www.chembase.cn/molecule-77809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5R)-2,4-dioxo-3-oxabicyclo[3.1.0]hexane-6-carbonyl chloride
IUPAC Traditional name
(1R,5R)-2,4-dioxo-3-oxabicyclo[3.1.0]hexane-6-carbonyl chloride
Synonyms
(1R,2S,3R)-3-(Chlorocarbonyl)cyclopropane-1,2-dicarboxylic acid anhydride
(1R,2S,3R)-3-(Chloroformyl)cyclopropane-1,2-dicarboxylic acid anhydride
(1R,5S,6R)-2,4-Dioxo-3-oxabicyclo[3.1.0]hexane-6-carbonyl chloride
CAS Number
22538-64-3
MDL Number
MFCD11501058
PubChem SID
162042674
PubChem CID
71299274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 71299274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.4189  H Acceptors
H Donor LogD (pH = 5.5) -0.097225994 
LogD (pH = 7.4) -0.097266726  Log P -0.3305588 
Molar Refractivity 33.1758 cm3 Polarizability 13.444289 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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