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72825-30-0 molecular structure
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2-chloro-1-(4-cyclohexylphenyl)ethan-1-one

ChemBase ID: 231341
Molecular Formular: C14H17ClO
Molecular Mass: 236.73718
Monoisotopic Mass: 236.09679284
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)C1CCCCC1)CCl
Canonical SMILES:
ClCC(=O)c1ccc(cc1)C1CCCCC1
InChI:
InChI=1S/C14H17ClO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2
InChIKey:
JQBRUWGVDKLWGP-UHFFFAOYSA-N

Cite this record

CBID:231341 http://www.chembase.cn/molecule-231341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(4-cyclohexylphenyl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(4-cyclohexylphenyl)ethanone
Synonyms
2-Chloro-1-(4-cyclohexyl-phenyl)-ethanone
CAS Number
72825-30-0
MDL Number
MFCD03980996
PubChem SID
164287251
PubChem CID
2363723

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05060 external link Add to cart Please log in.
Data Source Data ID
PubChem 2363723 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.478966  H Acceptors
H Donor LogD (pH = 5.5) 4.1832266 
LogD (pH = 7.4) 4.1832266  Log P 4.1832266 
Molar Refractivity 67.4056 cm3 Polarizability 26.118504 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
182 - 187°C expand Show data source
Hydrophobicity(logP)
4.314 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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