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| CAS No.: | 402-66-4 |
|---|---|
| Name: | 5-Fluoronicotinic acid |
| Molecular Structure: | |
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| Formula: | C6H4FNO2 |
| Molecular Weight: | 141.102 |
| Synonyms: | 3-Pyridinecarboxylic acid, 5-fluoro-;5-fluoropyridine-3-carboxylic acid;Nicotinic acid, 5-fluoro-;5-Fluoro-3-pyridinecarboxylic acid; |
| EINECS: | 206-953-0 |
| Density: | 1.419 g/cm3 |
| Melting Point: | 193-198℃ |
| Boiling Point: | 272.2 °C at 760 mmHg |
| Flash Point: | 118.4 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 50.19000 |
| LogP: | 0.91890 |
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Specification
The IUPAC name of 5-Fluoronicotinic acid is 5-fluoropyridine-3-carboxylic acid. With the CAS registry number 402-66-4, it is also named as 3-Pyridinecarboxylic acid, 5-fluoro-. The product's categories are Blocks; Carboxes; Pyridines; Pharmacetical; Pyridine Series; Building Blocks; Carboxylic Acids. The formula is C6H4FNO2 and the molecular weight is 141.10.
The other characteristics of 5-Fluoronicotinic acid can be summarized as: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.86; (4)ACD/LogD (pH 7.4): -2.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 31.26 cm3; (15)Molar Volume: 99.3 cm3; (16)Polarizability: 12.39×10-24 cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Enthalpy of Vaporization: 53.93 kJ/mol; (19)Vapour Pressure: 0.00301 mmHg at 25°C; (20)Rotatable Bond Count: 1; (21)Exact Mass: 141.022607; (22)MonoIsotopic Mass: 141.022607; (23)Topological Polar Surface Area: 50.2; (24)Heavy Atom Count: 10; (25)Complexity: 140.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1cncc(F)c1
2. InChI:InChI=1/C6H4FNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
3. InChIKey:BXZSBDDOYIWMGC-UHFFFAOYAX
People can use the following data to convert to the molecule structure.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 2gm/kg (2000mg/kg) | United States Patent Document. Vol. #3737542, |