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| Name |
Methyl 4-fluorobutyrate |
EINECS | N/A |
| CAS No. | 406-20-2 | Density | 1.001g/cm3 |
| PSA | 26.30000 | LogP | 0.90910 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C5H9 F O2 | Boiling Point | 105.1°Cat760mmHg |
| Molecular Weight | 120.124 | Flash Point | 18°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by ingestion, inhalation, intravenous, and subcutaneous routes. When heated to decomposition it emits toxic fumes of F−. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Butyricacid, 4-fluoro-, methyl ester (6CI,8CI) |
Methyl 4-fluorobutyrate Chemical Properties
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
Methyl 4-fluorobutyrate 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. |
Methyl 4-fluorobutyrate Safety Profile
Poison by ingestion, inhalation, intravenous, and subcutaneous routes. When heated to decomposition it emits toxic fumes of F−.
Methyl 4-fluorobutyrate 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 .
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