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| CAS No.: | 180287-02-9 |
|---|---|
| Name: | METHYL 2-FLUORO-3-OXOPENTANOATE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C6H9FO3 |
| Molecular Weight: | 148.134 |
| Synonyms: | 2-Fluoro-3-oxovalericacid methyl ester;Methyl 2-fluoro-3-oxopentanoate; |
| Density: | 1.105 g/cm3 |
| Boiling Point: | 170.051 °C at 760 mmHg |
| Flash Point: | 55.625 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 43.37000 |
| LogP: | 0.47660 |
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Specification
The Methyl 2-fluoro-3-oxovalerate, with the cas registry number of 180287-02-9, is also known as 2-Fluoro-3-oxopentanoic acid methyl ester and Pentanoic acid, 2-fluoro-3-oxo-, methyl ester. Its molecular formula is C6H9FO3 and formula weight is 148.13. What's more, its systematic name is called Methyl 2-fluoro-3-oxopentanoate.
Physical properties about this chemical are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 60; (8)ACD/KOC (pH 7.4): 59; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.39; (14)Molar Refractivity: 31.773 cm3; (15)Molar Volume: 134.002 cm3; (16)Surface Tension: 27.747 dyne/cm; (17)Density: 1.105 g/cm3; (18)Flash Point: 55.625 °C; (19)Enthalpy of Vaporization: 40.646 kJ/mol; (20)Boiling Point: 170.051 °C at 760 mmHg; (21)Vapour Pressure: 1.496 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical irritates to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Meanwhile, whenever you will contact this chemiclal, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC)C(F)C(=O)OC;
(2)InChI: InChI=1/C6H9FO3/c1-3-4(8)5(7)6(9)10-2/h5H,3H2,1-2H3;
(3)InChIKey: ZHQHSDROMAJDFS-UHFFFAOYAR;
(4)Std. InChI: InChI=1S/C6H9FO3/c1-3-4(8)5(7)6(9)10-2/h5H,3H2,1-2H3;
(5)Std. InChIKey: ZHQHSDROMAJDFS-UHFFFAOYSA-N.