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4783-90-8 molecular structure
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2-chloro-1-(2,4-dimethoxyphenyl)ethan-1-one

ChemBase ID: 18209
Molecular Formular: C10H11ClO3
Molecular Mass: 214.64554
Monoisotopic Mass: 214.03967189
SMILES and InChIs

SMILES:
c1(c(cc(cc1)OC)OC)C(=O)CCl
Canonical SMILES:
ClCC(=O)c1ccc(cc1OC)OC
InChI:
InChI=1S/C10H11ClO3/c1-13-7-3-4-8(9(12)6-11)10(5-7)14-2/h3-5H,6H2,1-2H3
InChIKey:
CWNPZROBLGHLIW-UHFFFAOYSA-N

Cite this record

CBID:18209 http://www.chembase.cn/molecule-18209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(2,4-dimethoxyphenyl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(2,4-dimethoxyphenyl)ethanone
Synonyms
2-Chloro-1-(2,4-dimethoxy-phenyl)-ethanone
CAS Number
4783-90-8
MDL Number
MFCD06654934
PubChem SID
160981516
PubChem CID
3870493

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3870493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.085586  H Acceptors
H Donor LogD (pH = 5.5) 1.7528946 
LogD (pH = 7.4) 1.7528946  Log P 1.7528946 
Molar Refractivity 54.1404 cm3 Polarizability 20.967075 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48 - 50°C expand Show data source
Hydrophobicity(logP)
1.942 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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