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2892-16-2 molecular structure
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1-(5-chloro-2-hydroxyphenyl)propan-1-one

ChemBase ID: 79911
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
O=C(c1cc(ccc1O)Cl)CC
Canonical SMILES:
CCC(=O)c1cc(Cl)ccc1O
InChI:
InChI=1S/C9H9ClO2/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3
InChIKey:
IVNYWGRYCXKHDW-UHFFFAOYSA-N

Cite this record

CBID:79911 http://www.chembase.cn/molecule-79911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-chloro-2-hydroxyphenyl)propan-1-one
IUPAC Traditional name
1-(5-chloro-2-hydroxyphenyl)propan-1-one
Synonyms
1-(5-Chloro-2-hydroxyphenyl)propan-1-one
5'-Chloro-2'-hydroxypropiophenone
1-(5-chloro-2-hydroxyphenyl)propan-1-one
CAS Number
2892-16-2
MDL Number
MFCD00218579
PubChem SID
162044674
PubChem CID
292114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 292114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.5927305  H Acceptors
H Donor LogD (pH = 5.5) 3.1818738 
LogD (pH = 7.4) 3.179152  Log P 3.1819086 
Molar Refractivity 47.8734 cm3 Polarizability 18.392517 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35 - 37°C expand Show data source
35°C expand Show data source
Hydrophobicity(logP)
3.283 expand Show data source
Storage Warning
Harmful/Irritant 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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