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54173-36-3 molecular structure
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1-(5-chloro-2,4-dimethoxyphenyl)ethan-1-one

ChemBase ID: 231789
Molecular Formular: C10H11ClO3
Molecular Mass: 214.64554
Monoisotopic Mass: 214.03967189
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)Cl)OC)OC)C(=O)C
Canonical SMILES:
COc1cc(OC)c(cc1C(=O)C)Cl
InChI:
InChI=1S/C10H11ClO3/c1-6(12)7-4-8(11)10(14-3)5-9(7)13-2/h4-5H,1-3H3
InChIKey:
PGJNIQOOMMZXFU-UHFFFAOYSA-N

Cite this record

CBID:231789 http://www.chembase.cn/molecule-231789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-chloro-2,4-dimethoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(5-chloro-2,4-dimethoxyphenyl)ethanone
Synonyms
1-(5-Chloro-2,4-dimethoxy-phenyl)-ethanone
CAS Number
54173-36-3
MDL Number
MFCD03987979
PubChem SID
164287699
PubChem CID
2432593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05760 external link Add to cart Please log in.
Data Source Data ID
PubChem 2432593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.67253  H Acceptors
H Donor LogD (pH = 5.5) 1.8195955 
LogD (pH = 7.4) 1.8195955  Log P 1.8195955 
Molar Refractivity 54.192 cm3 Polarizability 21.027548 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
134 - 136°C expand Show data source
Hydrophobicity(logP)
2.331 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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