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84315-25-3 molecular structure
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5,7-difluoro-2,3-dihydro-1H-inden-1-one

ChemBase ID: 140593
Molecular Formular: C9H6F2O
Molecular Mass: 168.1401464
Monoisotopic Mass: 168.03867125
SMILES and InChIs

SMILES:
c1c(cc(c2c1CCC2=O)F)F
Canonical SMILES:
Fc1cc(F)c2c(c1)CCC2=O
InChI:
InChI=1S/C9H6F2O/c10-6-3-5-1-2-8(12)9(5)7(11)4-6/h3-4H,1-2H2
InChIKey:
XWZGNWCKXLECBO-UHFFFAOYSA-N

Cite this record

CBID:140593 http://www.chembase.cn/molecule-140593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-difluoro-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
5,7-difluoro-2,3-dihydroinden-1-one
Synonyms
5,7-Difluoro-2,3-dihydroinden-1-one
5,7-Difluoro-1-indanone
5,7-DIFLUORO-1-INDANONE
5,7-二氟-2,3-二氢茚-1-酮
5,7-二氟-1-茚酮
5,7-二氟-1-印酮
CAS Number
84315-25-3
MDL Number
MFCD09908161
PubChem SID
162234836
PubChem CID
11789595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11789595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.085828  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 14.622871 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
80-84 °C expand Show data source
81°C expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38-52/53 expand Show data source
22-36/37/38-52/53 expand Show data source
Safety Statements
26-36/37-60-61 expand Show data source
26-36/37-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335-H402-H412 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H6F2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 692093 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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