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700-84-5 molecular structure
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5-fluoro-2,3-dihydro-1H-inden-1-one

ChemBase ID: 7025
Molecular Formular: C9H7FO
Molecular Mass: 150.1496832
Monoisotopic Mass: 150.04809306
SMILES and InChIs

SMILES:
c12c(ccc(c1)F)C(=O)CC2
Canonical SMILES:
Fc1ccc2c(c1)CCC2=O
InChI:
InChI=1S/C9H7FO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
InChIKey:
WVPPBVAMKNQXJA-UHFFFAOYSA-N

Cite this record

CBID:7025 http://www.chembase.cn/molecule-7025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
5-fluoro-2,3-dihydroinden-1-one
Synonyms
5-fluoro-2,3-dihydro-1H-inden-1-one
5-Fluoro-1-indanone
5-Fluoro-1-indanone
2,3-Dihydro-5-fluoro-1H-inden-1-one
5-Fluoroindan-1-one
5-氟-1-茚酮
CAS Number
700-84-5
MDL Number
MFCD00041031
Beilstein Number
1617799
PubChem SID
160970332
24851156
PubChem CID
136537

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.041061  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 14.845004 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
29-30°C expand Show data source
37-40°C expand Show data source
37-40°C expand Show data source
38-40 °C(lit.) expand Show data source
Boiling Point
113-114 °C(lit.) expand Show data source
92-93°C/3mm expand Show data source
93°C/3mm expand Show data source
Flash Point
109°C expand Show data source
109°C(228°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.216 g/mL at 25 °C(lit.) 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
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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-H312-H315-H319-H332-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C9H7FO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 185663 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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