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403-14-5 molecular structure
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1-(3-fluoro-4-hydroxyphenyl)ethan-1-one

ChemBase ID: 6706
Molecular Formular: C8H7FO2
Molecular Mass: 154.1383832
Monoisotopic Mass: 154.04300768
SMILES and InChIs

SMILES:
c1(cc(c(cc1)O)F)C(=O)C
Canonical SMILES:
CC(=O)c1ccc(c(c1)F)O
InChI:
InChI=1S/C8H7FO2/c1-5(10)6-2-3-8(11)7(9)4-6/h2-4,11H,1H3
InChIKey:
GSWTXZXGONEVJC-UHFFFAOYSA-N

Cite this record

CBID:6706 http://www.chembase.cn/molecule-6706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-fluoro-4-hydroxyphenyl)ethan-1-one
IUPAC Traditional name
1-(3-fluoro-4-hydroxyphenyl)ethanone
Synonyms
1-(3-Fluoro-4-hydroxyphenyl)-1-ethanone
3'-Fluoro-4'-hydroxyacetophenone
3'-Fluoro-4'-hydroxyacetophenone
1-(3-fluoro-4-hydroxyphenyl)ethan-1-one
1-(3-Fluoro-4-hydroxy-phenyl)-ethanone
3'-氟-4'-羟基苯乙酮
CAS Number
403-14-5
EC Number
000-000-0
MDL Number
MFCD00215840
Beilstein Number
1936529
PubChem SID
160970013
PubChem CID
2737325

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7701783  H Acceptors
H Donor LogD (pH = 5.5) 1.3475176 
LogD (pH = 7.4) 0.6640731  Log P 1.3700299 
Molar Refractivity 38.6581 cm3 Polarizability 14.38764 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
120 - 125 °C expand Show data source
125 - 127°C expand Show data source
127-129°C expand Show data source
127-129°C expand Show data source
Hydrophobicity(logP)
1.524 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
> 95% expand Show data source
95% expand Show data source
97% expand Show data source
98% 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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