-
Name
5-Fluoronicotinamide
- EINECS
- CAS No. 70-58-6
- Density 1.327 g/cm3
- Solubility
- Melting Point
- Formula C6H5FN2O
- Boiling Point 256.7 °C at 760 mmHg
- Molecular Weight 140.117
- Flash Point 109 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Nicotinamide,5-fluoro- (6CI,7CI,8CI);5-Fluoronicotinamide;NSC 403725;
- PSA 55.98000
- LogP 1.01990
3-Pyridinecarboxamide,5-fluoro- Specification
The 3-Pyridinecarboxamide,5-fluoro-, with the CAS registry number 70-58-6, is also known as Nicotinamide, 5-fluoro-. Its molecular formula is C6H5FN2O and its molecular weight is 140.1151. Additionally, its IUPAC name is 5-fluoropyridine-3-carboxamide.
Other characteristics of the 3-Pyridinecarboxamide,5-fluoro- can be summarised as followings: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.05; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.35; (8)ACD/KOC (pH 7.4): 25.35; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.2 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 33.26 cm3; (15)Molar Volume: 105.5 cm3; (16)Polarizability: 13.18×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.327 g/cm3; (19)Flash Point: 109 °C; (20)Enthalpy of Vaporization: 49.42 kJ/mol; (21)Boiling Point: 256.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0152 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1cncc(F)c1)N
2.InChI: InChI=1/C6H5FN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
3.InChIKey: GCDSJMZGWCQCRU-UHFFFAOYAT
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 560mg/kg (560mg/kg) | Clinical Proceedings of the Children's Hospital of the District of Columbia. Vol. 18, Pg. 307, 1962. |
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