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74457-86-6 molecular structure
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1-(2-fluoro-4-methoxyphenyl)ethan-1-one

ChemBase ID: 6708
Molecular Formular: C9H9FO2
Molecular Mass: 168.1649632
Monoisotopic Mass: 168.05865775
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)C)F)OC
Canonical SMILES:
COc1ccc(c(c1)F)C(=O)C
InChI:
InChI=1S/C9H9FO2/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-5H,1-2H3
InChIKey:
PIRRWUMTIBFCCW-UHFFFAOYSA-N

Cite this record

CBID:6708 http://www.chembase.cn/molecule-6708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluoro-4-methoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2-fluoro-4-methoxyphenyl)ethanone
Synonyms
2'-Fluoro-4'-methoxyacetophenone
2'-Fluoro-4'-methoxyacetophenone
2′-Fluoro-4′-methoxyacetophenone
4-Acetyl-3-fluoroanisole
1-(2-Fluoro-4-methoxyphenyl)ethan-1-one
2'-Fluoro-4'-methoxyacetophenone 98%
1-(2-fluoro-4-methoxyphenyl)ethanone
2'-氟-4'-甲氧基苯乙酮
2′-氟-4′-甲氧基苯乙酮
CAS Number
74457-86-6
MDL Number
MFCD00042290
Beilstein Number
3539992
PubChem SID
160970015
24859991
PubChem CID
592821

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.476736  H Acceptors
H Donor LogD (pH = 5.5) 1.515924 
LogD (pH = 7.4) 1.515924  Log P 1.515924 
Molar Refractivity 43.1404 cm3 Polarizability 16.2805 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-53°C expand Show data source
51-53°C expand Show data source
52-54 °C(lit.) expand Show data source
Boiling Point
80-85°C/0.1mm expand Show data source
80-85°C/0.1mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
98% expand Show data source
99% expand Show data source
Linear Formula
FC6H3(OCH3)COCH3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC3817B external link
Precursor to phenethylthiazolythiourea (PETT) derivatives as potential HIV-1 reverse transcriptase inhibitors see: J. Med. Chem., 39, 4261, (1996).
Sigma Aldrich - 331686 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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