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34987-36-5 molecular structure
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1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethan-1-one

ChemBase ID: 231038
Molecular Formular: C9H8Cl2O2
Molecular Mass: 219.06462
Monoisotopic Mass: 217.99013486
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)Cl)CCl)O)C(=O)C
Canonical SMILES:
ClCc1cc(Cl)cc(c1O)C(=O)C
InChI:
InChI=1S/C9H8Cl2O2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3
InChIKey:
WWNJCGKNKZXVIS-UHFFFAOYSA-N

Cite this record

CBID:231038 http://www.chembase.cn/molecule-231038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethan-1-one
IUPAC Traditional name
1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone
Synonyms
1-(5-Chloro-3-chloromethyl-2-hydroxy-phenyl)-ethanone
CAS Number
34987-36-5
MDL Number
MFCD03964580
PubChem SID
164286948
PubChem CID
2384321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04592 external link Add to cart Please log in.
Data Source Data ID
PubChem 2384321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.313969  H Acceptors
H Donor LogD (pH = 5.5) 3.0685487 
LogD (pH = 7.4) 3.063394  Log P 3.0686147 
Molar Refractivity 53.1134 cm3 Polarizability 20.273066 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
72 - 74°C expand Show data source
Hydrophobicity(logP)
3.266 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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