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27463-38-3 molecular structure
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5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one

ChemBase ID: 59536
Molecular Formular: C12H11ClO2
Molecular Mass: 222.66754
Monoisotopic Mass: 222.04475727
SMILES and InChIs

SMILES:
C1=C(CC(CC1=O)c1ccc(cc1)Cl)O
Canonical SMILES:
OC1=CC(=O)CC(C1)c1ccc(cc1)Cl
InChI:
InChI=1S/C12H11ClO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,7,9,14H,5-6H2
InChIKey:
DLZDPGBOQGNSNO-UHFFFAOYSA-N

Cite this record

CBID:59536 http://www.chembase.cn/molecule-59536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
IUPAC Traditional name
5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
Synonyms
5-(4-Chlorophenyl)-3-hydroxycyclohex-2-en-1-one
CAS Number
27463-38-3
MDL Number
MFCD01945876
PubChem SID
162064299
PubChem CID
3366869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
064730 external link Add to cart Please log in.
Data Source Data ID
PubChem 3366869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.154284  H Acceptors
H Donor LogD (pH = 5.5) 2.6831698 
LogD (pH = 7.4) 2.613716  Log P 2.6841311 
Molar Refractivity 60.8354 cm3 Polarizability 22.966785 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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