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403-31-6 molecular structure
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1-(4-fluorophenyl)-2-hydroxyethan-1-one

ChemBase ID: 39910
Molecular Formular: C8H7FO2
Molecular Mass: 154.1383832
Monoisotopic Mass: 154.04300768
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)F)CO
Canonical SMILES:
OCC(=O)c1ccc(cc1)F
InChI:
InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2
InChIKey:
CCNZMIDUTPQMIK-UHFFFAOYSA-N

Cite this record

CBID:39910 http://www.chembase.cn/molecule-39910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-2-hydroxyethan-1-one
IUPAC Traditional name
1-(4-fluorophenyl)-2-hydroxyethanone
Synonyms
1-(4-Fluorophenyl)-2-hydroxy-1-ethanone
1-(4-Fluorophenyl)-2-hydroxyethan-1-one
4'-Fluoro-2-hydroxyacetophenone 95%
CAS Number
403-31-6
MDL Number
MFCD02679035
PubChem SID
161003217
PubChem CID
2810715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2810715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.798131  H Acceptors
H Donor LogD (pH = 5.5) 0.8563472 
LogD (pH = 7.4) 0.856347  Log P 0.8563472 
Molar Refractivity 38.3794 cm3 Polarizability 14.400062 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113 - 117 °C expand Show data source
113-117°C expand Show data source
Flash Point
>110°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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