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113337-38-5 molecular structure
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1-(3,4-dichlorophenyl)-2-hydroxyethan-1-one

ChemBase ID: 40932
Molecular Formular: C8H6Cl2O2
Molecular Mass: 205.03804
Monoisotopic Mass: 203.97448479
SMILES and InChIs

SMILES:
c1(cc(c(cc1)Cl)Cl)C(=O)CO
Canonical SMILES:
OCC(=O)c1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,11H,4H2
InChIKey:
VEQBTDISCZJNID-UHFFFAOYSA-N

Cite this record

CBID:40932 http://www.chembase.cn/molecule-40932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dichlorophenyl)-2-hydroxyethan-1-one
IUPAC Traditional name
1-(3,4-dichlorophenyl)-2-hydroxyethanone
Synonyms
1-(3,4-Dichlorophenyl)-2-hydroxy-1-ethanone
CAS Number
113337-38-5
MDL Number
MFCD07698585
PubChem SID
162045695
PubChem CID
7062193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7062193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.766646  H Acceptors
H Donor LogD (pH = 5.5) 1.9217347 
LogD (pH = 7.4) 1.9217345  Log P 1.9217347 
Molar Refractivity 47.7726 cm3 Polarizability 18.549417 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
116 - 118 °C expand Show data source
116-118°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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