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1481-32-9 molecular structure
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6-fluoro-2,3-dihydro-1H-inden-1-one

ChemBase ID: 10412
Molecular Formular: C9H7FO
Molecular Mass: 150.1496832
Monoisotopic Mass: 150.04809306
SMILES and InChIs

SMILES:
c1(ccc2c(c1)C(=O)CC2)F
Canonical SMILES:
Fc1ccc2c(c1)C(=O)CC2
InChI:
InChI=1S/C9H7FO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5H,2,4H2
InChIKey:
LVUUCFIQQHEFEJ-UHFFFAOYSA-N

Cite this record

CBID:10412 http://www.chembase.cn/molecule-10412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
6-fluoro-2,3-dihydroinden-1-one
Synonyms
6-Fluoro-1-indanone
6-fluoro-2,3-dihydro-1H-inden-1-one
6-Fluoro-1-indanone
6-氟-1-茚酮
CAS Number
1481-32-9
EC Number
000-000-0
MDL Number
MFCD01318147
Beilstein Number
1448695
PubChem SID
160973719
24884187
PubChem CID
1519464

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.002378  H Acceptors
H Donor LogD (pH = 5.5) 1.979258 
LogD (pH = 7.4) 1.979258  Log P 1.979258 
Molar Refractivity 39.9421 cm3 Polarizability 14.845692 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
53-55°C expand Show data source
56-59°C expand Show data source
56-60 °C expand Show data source
57 - 59°C expand Show data source
Boiling Point
60°C/0.5mm expand Show data source
60°C/0.5mm expand Show data source
Hydrophobicity(logP)
1.935 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H7FO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 663123 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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