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130745-77-6 molecular structure
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3,3-bis[(4-chlorophenyl)methyl]pentane-2,4-dione

ChemBase ID: 42599
Molecular Formular: C19H18Cl2O2
Molecular Mass: 349.25102
Monoisotopic Mass: 348.06838518
SMILES and InChIs

SMILES:
C(C(=O)C)(C(=O)C)(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
Canonical SMILES:
CC(=O)C(C(=O)C)(Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C19H18Cl2O2/c1-13(22)19(14(2)23,11-15-3-7-17(20)8-4-15)12-16-5-9-18(21)10-6-16/h3-10H,11-12H2,1-2H3
InChIKey:
BWARYGHRIRQXMS-UHFFFAOYSA-N

Cite this record

CBID:42599 http://www.chembase.cn/molecule-42599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-bis[(4-chlorophenyl)methyl]pentane-2,4-dione
IUPAC Traditional name
3,3-bis[(4-chlorophenyl)methyl]pentane-2,4-dione
Synonyms
3,3-Bis(4-chlorobenzyl)-2,4-pentanedione
3,3-Bis(4-chlorobenzyl)pentane-2,4-dione
CAS Number
130745-77-6
MDL Number
MFCD01814863
PubChem SID
162047362
PubChem CID
3827249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3827249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.320461  H Acceptors
H Donor LogD (pH = 5.5) 5.791969 
LogD (pH = 7.4) 5.791969  Log P 5.791969 
Molar Refractivity 94.1671 cm3 Polarizability 36.682053 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109 - 111 °C expand Show data source
109-111°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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