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5586-88-9 molecular structure
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1-(4-chlorophenyl)propan-2-one

ChemBase ID: 8343
Molecular Formular: C9H9ClO
Molecular Mass: 168.62016
Monoisotopic Mass: 168.03419259
SMILES and InChIs

SMILES:
c1(ccc(cc1)CC(=O)C)Cl
Canonical SMILES:
CC(=O)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C9H9ClO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
InChIKey:
WEJRYKSUUFKMBC-UHFFFAOYSA-N

Cite this record

CBID:8343 http://www.chembase.cn/molecule-8343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)propan-2-one
IUPAC Traditional name
1-(4-chlorophenyl)propan-2-one
Synonyms
1-(4-chlorophenyl)propan-2-one
4-Chlorophenylacetone
1-(4-Chlorophenyl)propan-2-one
CAS Number
5586-88-9
MDL Number
MFCD00045214
PubChem SID
160971650
PubChem CID
79699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.610053  H Acceptors
H Donor LogD (pH = 5.5) 2.5446644 
LogD (pH = 7.4) 2.5446644  Log P 2.5446644 
Molar Refractivity 45.7215 cm3 Polarizability 17.782995 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)
Boiling Point
132°C/12mm expand Show data source
98°C/3mm expand Show data source
Flash Point
>110°C expand Show data source
Density
1.13 expand Show data source
1.151 expand Show data source
Hydrophobicity(logP)
2.143 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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