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| CAS No.: | 22620-32-2 |
|---|---|
| Name: | 3-Pyridinemethanol,5-fluoro-(8CI,9CI) |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C6H6FNO |
| Molecular Weight: | 127.12 |
| Synonyms: | 3-Pyridinemethanol,5-fluoro-(8CI,9CI); |
| Density: | 1.262 g/cm3 |
| Boiling Point: | 214.9 °C at 760 mmHg |
| Flash Point: | 83.8 °C |
| Risk Codes: | 20/21/22-33-37/38 |
| Safety: | 7/8-26-36/37/39-45 |
| PSA: | 33.12000 |
| LogP: | 0.71300 |
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Specification
The 3-Pyridinemethanol,5-fluoro-, with the CAS registry number of 22620-32-2, is also known as 3-Pyridinemethanol,5-fluoro-(8CI,9CI). It belongs to the product category of Pyridine. This chemical's molecular formula is C6H6FNO and molecular weight is 127.12. What's more, its IUPAC name is (5-Fluoropyridin-3-yl)methanol. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties about the 3-Pyridinemethanol,5-fluoro- are: (1)ACD/LogP: -0.42; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 22.12 Å2; (7)Index of Refraction: 1.523; (8)Molar Refractivity: 30.78 cm3; (9)Molar Volume: 100.6 cm3; (10)Surface Tension: 45.9 dyne/cm; (11)Density: 1.262 g/cm3; (12)Flash Point: 83.8 °C; (13)Enthalpy of Vaporization: 47.7 kJ/mol; (14)Boiling Point: 214.9 °C at 760 mmHg; (15)Vapour Pressure: 0.0894 mmHg at 25 °C.
Preparation: this chemical is prepared by 5-Fluoro-nicotinic acid methyl ester. The reaction needs reagent LAH and solvent Diethyl ether. The reaction time is 30 min with reaction temperature of -78 °C. The yield is about 70 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(cnc1)CO
(2) InChI: InChI=1/C6H6FNO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2
(3) InChIKey: GGGJYJXAFSEWNM-UHFFFAOYAG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 2gm/kg (2000mg/kg) | United States Patent Document. Vol. #3737542, |