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63131-29-3 molecular structure
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methyl 3-(4-fluorophenyl)-3-oxopropanoate

ChemBase ID: 98605
Molecular Formular: C10H9FO3
Molecular Mass: 196.1750632
Monoisotopic Mass: 196.05357237
SMILES and InChIs

SMILES:
O(C(=O)CC(=O)c1ccc(cc1)F)C
Canonical SMILES:
COC(=O)CC(=O)c1ccc(cc1)F
InChI:
InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKey:
HGLVYXXPRSNKQN-UHFFFAOYSA-N

Cite this record

CBID:98605 http://www.chembase.cn/molecule-98605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(4-fluorophenyl)-3-oxopropanoate
IUPAC Traditional name
methyl 3-(4-fluorophenyl)-3-oxopropanoate
Synonyms
4-Fluorobenzoylacetic acid methyl ester
Methyl 3-(4-fluorophenyl)-3-oxopropionate
Methyl 4-fluorobenzoylacetate
Methyl 4-fluorobenzoylacetate
Methyl 3-(4-fluorophenyl)-3-oxopropanoate 98+%
4-氟苯乙酸甲酯
3-(4-氟苯基)-3-氧丙酸甲酯
4-氟苯甲酰乙酸甲酯
CAS Number
63131-29-3
EC Number
263-889-6
MDL Number
MFCD00000355
Beilstein Number
3050469
PubChem SID
162085001
24852767
PubChem CID
579425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 579425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.747591  H Acceptors
H Donor LogD (pH = 5.5) 1.7117153 
LogD (pH = 7.4) 1.7115228  Log P 1.7117177 
Molar Refractivity 47.7904 cm3 Polarizability 18.257805 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
91°C/5mm expand Show data source
91°C/5mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Density
1.228 expand Show data source
1.228 g/mL at 25 °C(lit.) expand Show data source
1.243 expand Show data source
Refractive Index
1.5210 expand Show data source
n20/D 1.521(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95% expand Show data source
Linear Formula
FC6H4COCH2CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 213063 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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