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153275-53-7 molecular structure
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2-chloro-1-(2,3,4,5-tetramethylphenyl)ethan-1-one

ChemBase ID: 16011
Molecular Formular: C12H15ClO
Molecular Mass: 210.6999
Monoisotopic Mass: 210.08114278
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1)C(=O)CCl)C)C)C)C
Canonical SMILES:
ClCC(=O)c1cc(C)c(c(c1C)C)C
InChI:
InChI=1S/C12H15ClO/c1-7-5-11(12(14)6-13)10(4)9(3)8(7)2/h5H,6H2,1-4H3
InChIKey:
OBBHUFRXYWYYLC-UHFFFAOYSA-N

Cite this record

CBID:16011 http://www.chembase.cn/molecule-16011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(2,3,4,5-tetramethylphenyl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(2,3,4,5-tetramethylphenyl)ethanone
Synonyms
2-chloro-1-(2,3,4,5-tetramethylphenyl)ethanone
Chloroacetyl-1,2,3,4-tetramethylbenzene
CAS Number
153275-53-7
MDL Number
MFCD06364487
PubChem SID
160979318
PubChem CID
2561828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2561828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.654775  H Acceptors
H Donor LogD (pH = 5.5) 4.1219225 
LogD (pH = 7.4) 4.1219225  Log P 4.1219225 
Molar Refractivity 61.3788 cm3 Polarizability 22.93452 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.54 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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