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| CAS No.: | 876919-08-3 |
|---|---|
| Name: | METHYL 3-FLUOROISONICOTINATE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C7H6FNO2 |
| Molecular Weight: | 155.129 |
| Synonyms: | 3-Fluoroisonicotinicacid methyl ester;Methyl 3-fluoroisonicotinate;Methyl3-fluoropyridine-4-carboxylate; |
| Density: | 1.243g/cm3 |
| Boiling Point: | 206.8 °C at 760 mmHg |
| Flash Point: | 78.9 °C |
| PSA: | 39.19000 |
| LogP: | 1.00730 |
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Specification
The 4-Pyridinecarboxylicacid, 3-fluoro-, methyl ester, with CAS registry number 876919-08-3, has the systematic name of methyl 3-fluoropyridine-4-carboxylate. Besides this, it is also called Methyl 3-fluoroisonicotinate. And the chemical formula of this chemical is C7H6FNO2.
Physical properties of 4-Pyridinecarboxylicacid, 3-fluoro-, methyl ester: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.63; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 39.19 Å2; (9)Index of Refraction: 1.49; (10)Molar Refractivity: 36.11 cm3; (11)Molar Volume: 124.7 cm3; (12)Polarizability: 14.31×10-24cm3; (13)Surface Tension: 39.8 dyne/cm; (14)Density: 1.243 g/cm3; (15)Flash Point: 78.9 °C; (16)Enthalpy of Vaporization: 44.31 kJ/mol; (17)Boiling Point: 206.8 °C at 760 mmHg; (18)Vapour Pressure: 0.233 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-nitro-isonicotinic acid methyl ester. This reaction will need reagent CsF and dimethylsulfoxide. The reaction time is 90 min with reaction temperature of 120 ℃. The yield is about 38%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccncc1F
(2)InChI: InChI=1/C7H6FNO2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,1H3
(3)InChIKey: KAXQMQPQJSMLLM-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H6FNO2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,1H3
(5)Std. InChIKey: KAXQMQPQJSMLLM-UHFFFAOYSA-N