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81580-29-2 molecular structure
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1-(4-fluorophenoxy)propan-2-one

ChemBase ID: 268819
Molecular Formular: C9H9FO2
Molecular Mass: 168.1649632
Monoisotopic Mass: 168.05865775
SMILES and InChIs

SMILES:
O=C(COc1ccc(F)cc1)C
Canonical SMILES:
CC(=O)COc1ccc(cc1)F
InChI:
InChI=1S/C9H9FO2/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
InChIKey:
RSUVYRBOKYIZED-UHFFFAOYSA-N

Cite this record

CBID:268819 http://www.chembase.cn/molecule-268819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenoxy)propan-2-one
IUPAC Traditional name
1-(4-fluorophenoxy)propan-2-one
Synonyms
1-(4-fluorophenoxy)propan-2-one
CAS Number
81580-29-2
MDL Number
MFCD06659692
PubChem SID
164324729
PubChem CID
12814694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12814694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.274702  H Acceptors
H Donor LogD (pH = 5.5) 1.7658854 
LogD (pH = 7.4) 1.7658854  Log P 1.7658854 
Molar Refractivity 42.3733 cm3 Polarizability 16.299603 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.697 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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