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| CAS No.: | 849937-91-3 |
|---|---|
| Name: | 4,6-Difluoronicotinic acid |
| Molecular Structure: | |
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| Formula: | C6H3F2NO2 |
| Molecular Weight: | 159.092 |
| Synonyms: | 2,4-Difluoropyridine-5-carboxylicacid; |
| Density: | 1.535 g/cm3 |
| Melting Point: | 99-101 °C (decomp)(Solv: toluene (108-88-3)) |
| Boiling Point: | 291 °C at 760 mmHg |
| Flash Point: | 129.8 °C |
| PSA: | 50.19000 |
| LogP: | 1.05800 |
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- Total:15 Page 1 of 1 1
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Specification
The 4,6-Difluoronicotinic acid is an organic compound with the formula C6H3F2NO2. The systematic name of this chemical is 4,6-difluoropyridine-3-carboxylic acid. With the CAS registry number 849937-91-3, it is also named as 3-pyridinecarboxylic acid, 4,6-difluoro-.
The other characteristics of 4,6-Difluoronicotinic acid can be summarized as: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 50.19 Å2; (7)Index of Refraction: 1.515; (8)Molar Refractivity: 31.26 cm3; (9)Molar Volume: 103.6 cm3; (10)Polarizability: 12.39×10-24 cm3; (11)Surface Tension: 51.6 dyne/cm; (12)Density: 1.535 g/cm3; (13)Flash Point: 129.8 °C; (14)Enthalpy of Vaporization: 56.02 kJ/mol; (15)Boiling Point: 291 °C at 760 mmHg; (16)Vapour Pressure: 0.000918 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:c1c(c(cnc1F)C(=O)O)F
2. InChI:InChI=1/C6H3F2NO2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2H,(H,10,11)
3. InChIKey:CWAIXXHIRUVOMA-UHFFFAOYAK
4. Std. InChI:InChI=1S/C6H3F2NO2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2H,(H,10,11)
5. Std. InChIKey:CWAIXXHIRUVOMA-UHFFFAOYSA-N