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162548-73-4 molecular structure
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4,6-difluoro-2,3-dihydro-1H-inden-1-one

ChemBase ID: 98402
Molecular Formular: C9H6F2O
Molecular Mass: 168.1401464
Monoisotopic Mass: 168.03867125
SMILES and InChIs

SMILES:
Fc1cc(cc2c1CCC2=O)F
Canonical SMILES:
Fc1cc(F)c2c(c1)C(=O)CC2
InChI:
InChI=1S/C9H6F2O/c10-5-3-7-6(8(11)4-5)1-2-9(7)12/h3-4H,1-2H2
InChIKey:
HBVVKRYLYPANAE-UHFFFAOYSA-N

Cite this record

CBID:98402 http://www.chembase.cn/molecule-98402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-difluoro-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
4,6-difluoro-2,3-dihydroinden-1-one
Synonyms
4,6-difluoro-2,3-dihydro-1H-inden-1-one
4,6-Difluoro-2,3-dihydro-1H-inden-1-one
4,6-Difluoro-2,3-dihydro-1-oxo-1H-indene
4,6-Difluoroindan-1-one 98%
4,6-DIFLUORO-1-INDANONE
CAS Number
162548-73-4
MDL Number
MFCD04972815
PubChem SID
162084838
PubChem CID
10953920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10953920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.118116  H Acceptors
H Donor LogD (pH = 5.5) 2.12196 
LogD (pH = 7.4) 2.12196  Log P 2.12196 
Molar Refractivity 40.1585 cm3 Polarizability 14.622083 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)
Melting Point
95 - 97°C expand Show data source
98-99°C expand Show data source
Hydrophobicity(logP)
2.104 expand Show data source
Storage Warning
Irritant 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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