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935-56-8 molecular structure
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1-chloroadamantane

ChemBase ID: 81880
Molecular Formular: C10H15Cl
Molecular Mass: 170.6791
Monoisotopic Mass: 170.08622816
SMILES and InChIs

SMILES:
ClC12CC3CC(C1)CC(C2)C3
Canonical SMILES:
ClC12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C10H15Cl/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
InChIKey:
OZNXTQSXSHODFR-UHFFFAOYSA-N

Cite this record

CBID:81880 http://www.chembase.cn/molecule-81880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloroadamantane
IUPAC Traditional name
1-chloroadamantane
Synonyms
1-chloroadamantane
1-Adamantyl chloride
1-Chloroadamantane
(3s,5s,7s)-1-chloroadamantane
1-氯金刚烷
CAS Number
935-56-8
EC Number
213-305-0
MDL Number
MFCD00075627
PubChem SID
162068999
PubChem CID
64154

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 64154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.927421  LogD (pH = 7.4) 2.927421 
Log P 2.927421  Molar Refractivity 46.9291 cm3
Polarizability 18.777433 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline expand Show data source
Melting Point
165°C expand Show data source
165-166°C expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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