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1189961-66-7 molecular structure
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4-(4-chlorophenyl)(1,2,2,6,6-2H5)cyclohexan-1-ol

ChemBase ID: 164503
Molecular Formular: C12H15ClO
Molecular Mass: 210.6999
Monoisotopic Mass: 210.08114278
SMILES and InChIs

SMILES:
c1cc(ccc1C1CCC(CC1)O)Cl
Canonical SMILES:
OC1CCC(CC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C12H15ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10,12,14H,3-4,7-8H2
InChIKey:
LKOIMBDVTMGGHH-UHFFFAOYSA-N

Cite this record

CBID:164503 http://www.chembase.cn/molecule-164503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chlorophenyl)(1,2,2,6,6-2H5)cyclohexan-1-ol
IUPAC Traditional name
4-(4-chlorophenyl)(1,2,2,6,6-2H5)cyclohexan-1-ol
Synonyms
4-(4-Chlorophenyl)cyclohexanol-d5
CAS Number
1189961-66-7
PubChem SID
162258638
PubChem CID
46780991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C377752 external link Add to cart
PubChem 46780991 external link
Data Source Data ID Price
TRC
C377752 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.2600565  H Acceptors
H Donor LogD (pH = 5.5) 3.3055613 
LogD (pH = 7.4) 3.3055613  Log P 3.3055613 
Molar Refractivity 58.7239 cm3 Polarizability 23.045929 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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