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420825-19-0 molecular structure
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1-(5-chloro-2-hydroxyphenyl)-3-(3-methylphenyl)propane-1,3-dione

ChemBase ID: 311227
Molecular Formular: C16H13ClO3
Molecular Mass: 288.72562
Monoisotopic Mass: 288.05532196
SMILES and InChIs

SMILES:
c1(C(=O)CC(=O)c2cc(ccc2)C)c(ccc(c1)Cl)O
Canonical SMILES:
Cc1cccc(c1)C(=O)CC(=O)c1cc(Cl)ccc1O
InChI:
InChI=1S/C16H13ClO3/c1-10-3-2-4-11(7-10)15(19)9-16(20)13-8-12(17)5-6-14(13)18/h2-8,18H,9H2,1H3
InChIKey:
GVPDHEGDQSUGKQ-UHFFFAOYSA-N

Cite this record

CBID:311227 http://www.chembase.cn/molecule-311227.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-chloro-2-hydroxyphenyl)-3-(3-methylphenyl)propane-1,3-dione
IUPAC Traditional name
1-(5-chloro-2-hydroxyphenyl)-3-(3-methylphenyl)propane-1,3-dione
Synonyms
1-(5-chloro-2-hydroxyphenyl)-3-(3-methylphenyl)propane-1,3-dione
CAS Number
420825-19-0
MDL Number
MFCD20502995

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.640828  LogD (pH = 7.4) 4.6080866 
Log P 4.6412616  Molar Refractivity 78.4489 cm3
Polarizability 29.78838 Å3 Polar Surface Area 54.37 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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