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582-83-2 molecular structure
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1-(4-fluorophenyl)butan-1-one

ChemBase ID: 18097
Molecular Formular: C10H11FO
Molecular Mass: 166.1921432
Monoisotopic Mass: 166.07939319
SMILES and InChIs

SMILES:
C(=O)(CCC)c1ccc(cc1)F
Canonical SMILES:
CCCC(=O)c1ccc(cc1)F
InChI:
InChI=1S/C10H11FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
InChIKey:
QHDXPJMOWRLLRV-UHFFFAOYSA-N

Cite this record

CBID:18097 http://www.chembase.cn/molecule-18097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)butan-1-one
IUPAC Traditional name
1-(4-fluorophenyl)butan-1-one
Synonyms
1-(4-Fluorophenyl)butan-1-one
1-(4-Fluorophenyl)butan-1-one
4'-Fluorobutyrophenone 98%
1-(4-Fluorophenyl)-1-butanone
4'-Fluorobutyrophenone
4'-氟苯丁酮
CAS Number
582-83-2
EC Number
209-492-3
MDL Number
MFCD00017967
PubChem SID
160981404
PubChem CID
68498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.387363  H Acceptors
H Donor LogD (pH = 5.5) 2.8186998 
LogD (pH = 7.4) 2.8186998  Log P 2.8186998 
Molar Refractivity 45.9051 cm3 Polarizability 17.400373 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
35-38°C expand Show data source
38-40°C expand Show data source
39°C expand Show data source
Boiling Point
102-105°C/9mm expand Show data source
Refractive Index
1.5319 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
MSDS Link
Download expand Show data source
Risk Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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