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406-20-2

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Basic Information
CAS No.: 406-20-2
Name: 4-Fluorobutyric acid methyl ester
Molecular Structure:
Molecular Structure of 406-20-2 (4-Fluorobutyric acid methyl ester)
Formula: C5H9 F O2
Molecular Weight: 120.124
Synonyms: Butyricacid, 4-fluoro-, methyl ester (6CI,8CI)
Density: 1.001g/cm3
Boiling Point: 105.1°Cat760mmHg
Flash Point: 18°C
Safety: Poison by ingestion, inhalation, intravenous, and subcutaneous routes. When heated to decomposition it emits toxic fumes of F−.
PSA: 26.30000
LogP: 0.90910
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  • 4-FLUOROBUTYRIC ACID METHYL ESTERCAS

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    4-FLUOROBUTYRIC ACID METHYL ESTERCAS

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Chemistry

 Molecule structure of Methyl 4-fluorobutyrate (CAS NO.406-20-2) :

IUPAC Name: methyl 4-fluorobutanoate 
Molecular Weight: 120.122163 g/mol
Molecular Formula: C5H9FO2 
Density: 1.001 g/cm3 
Boiling Point: 105.1 °C at 760 mmHg 
Flash Point: 18 °C
Index of Refraction: 1.37
Molar Refractivity: 27.15 cm3
Molar Volume: 119.9 cm3
Polarizability: 10.76*10-24 cm3
Surface Tension: 23.8 dyne/cm
Enthalpy of Vaporization: 34.41 kJ/mol
Vapour Pressure: 29.9 mmHg at 25 °C
XLogP3: 1.1
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 120.058658
MonoIsotopic Mass: 120.058658
Topological Polar Surface Area: 26.3
Heavy Atom Count: 8 
Complexity: 72.8
Canonical SMILES: COC(=O)CCCF
InChI: InChI=1S/C5H9FO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
InChIKey of Methyl 4-fluorobutyrate (CAS NO.406-20-2) : ZVGDFKFLRMGSFF-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LDLo:25 mg/kg

     NCNSA6    National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. 5 (1953),17.
2.    

ihl-rat LC50:350 mg/m3/10M

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) No. PB158-508 .
3.    

ihl-mus LC50:120 mg/m3/10M

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) No. PB158-508 .
4.    

scu-mus LDLo:1 mg/kg

     11FYAN    Fluorine Chemistry, Volume III. Biological Effects of Organic Fluorides. 3 (1963),78.
5.    

ihl-dog LC50:50 mg/m3/10M

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) No. PB158-508 .
6.    

ihl-mky LC50:500 mg/m3/10M

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) No. PB158-508 .
7.    

ivn-mky LDLo:3 mg/kg

     PAREAQ    Pharmacological Reviews. 1 (1949),383.
8.    

ivn-cat LD50:200 µg/kg

     PAREAQ    Pharmacological Reviews. 1 (1949),383.

Safety Profile

Poison by ingestion, inhalation, intravenous, and subcutaneous routes. When heated to decomposition it emits toxic fumes of F−.

Specification

 Methyl 4-fluorobutyrate (CAS NO.406-20-2) is also called 4-02-00-00809 (Beilstein Handbook Reference) ; 4-Fluorobutyric acid methyl ester ; BRN 1744847 ; Methyl gamma-fluorobutyrate ; Methylester kyseliny 4-fluormaselne ; Methylester kyseliny 4-fluormaselne [Czech] ; TL 1095 ; Butyric acid, 4-fluoro-, methyl ester .