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132560-66-8 molecular structure
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2-chloro-1-(4-ethylphenyl)propan-1-one

ChemBase ID: 231792
Molecular Formular: C11H13ClO
Molecular Mass: 196.67332
Monoisotopic Mass: 196.06549272
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)CC)C(Cl)C
Canonical SMILES:
CCc1ccc(cc1)C(=O)C(Cl)C
InChI:
InChI=1S/C11H13ClO/c1-3-9-4-6-10(7-5-9)11(13)8(2)12/h4-8H,3H2,1-2H3
InChIKey:
FJOMMTNAQBVVDE-UHFFFAOYSA-N

Cite this record

CBID:231792 http://www.chembase.cn/molecule-231792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(4-ethylphenyl)propan-1-one
IUPAC Traditional name
2-chloro-1-(4-ethylphenyl)propan-1-one
Synonyms
2-Chloro-1-(4-ethyl-phenyl)-propan-1-one
CAS Number
132560-66-8
MDL Number
MFCD03988521
PubChem SID
164287702
PubChem CID
3331521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05763 external link Add to cart Please log in.
Data Source Data ID
PubChem 3331521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.877488  H Acceptors
H Donor LogD (pH = 5.5) 3.5949914 
LogD (pH = 7.4) 3.5949914  Log P 3.5949914 
Molar Refractivity 55.3501 cm3 Polarizability 21.324348 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.251 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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