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14472-80-1 molecular structure
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4-(4-chlorophenyl)cyclohexan-1-one

ChemBase ID: 164504
Molecular Formular: C12H13ClO
Molecular Mass: 208.68402
Monoisotopic Mass: 208.06549272
SMILES and InChIs

SMILES:
c1cc(ccc1C1CCC(=O)CC1)Cl
Canonical SMILES:
O=C1CCC(CC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C12H13ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10H,3-4,7-8H2
InChIKey:
JNBOVWFOTNYTES-UHFFFAOYSA-N

Cite this record

CBID:164504 http://www.chembase.cn/molecule-164504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chlorophenyl)cyclohexan-1-one
IUPAC Traditional name
4-(4-chlorophenyl)cyclohexan-1-one
Synonyms
4-(p-Chlorophenyl)cyclohexanone
4-(4-Chlorophenyl)cyclohexanone
CAS Number
14472-80-1
PubChem SID
162258639
PubChem CID
14617880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C377800 external link Add to cart
PubChem 14617880 external link
Data Source Data ID Price
TRC
C377800 external link Add to cart Please log in.
Data Source Data ID
PubChem 14617880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.830456  H Acceptors
H Donor LogD (pH = 5.5) 3.513062 
LogD (pH = 7.4) 3.513062  Log P 3.513062 
Molar Refractivity 57.6958 cm3 Polarizability 22.577974 Å3
Polar Surface Area 17.07 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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