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39637-74-6 molecular structure
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(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride

ChemBase ID: 91063
Molecular Formular: C10H13ClO3
Molecular Mass: 216.66142
Monoisotopic Mass: 216.05532196
SMILES and InChIs

SMILES:
O1C(=O)[C@]2(C([C@]1(CC2)C(=O)Cl)(C)C)C
Canonical SMILES:
ClC(=O)[C@]12CC[C@](C2(C)C)(C(=O)O1)C
InChI:
InChI=1S/C10H13ClO3/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3/t9-,10-/m0/s1
InChIKey:
PAXWODJTHKJQDZ-UWVGGRQHSA-N

Cite this record

CBID:91063 http://www.chembase.cn/molecule-91063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride
IUPAC Traditional name
(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride
Synonyms
(1S,4R)-(-)-Camphanoyl chloride
[1S]-3-Oxo-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carbonyl Chloride
(-)-(1S,4R)-Camphanoyl Chloride
CAS Number
39637-74-6
MDL Number
MFCD00135626
PubChem SID
162077767
PubChem CID
12364936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12364936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2617886  LogD (pH = 7.4) 2.2617886 
Log P 2.2617886  Molar Refractivity 50.7758 cm3
Polarizability 20.4906 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)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Powder expand Show data source
Melting Point
69-71°C expand Show data source
69-71°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific TRC TRC
Apollo Scientific Ltd - OR6501T external link
An optically active resolving agent.
Toronto Research Chemicals - C165000 external link
An optically active resolving agent.

REFERENCES

REFERENCES

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  • • Helv. Chim. Acta, 61, 2773 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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