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| CAS No.: | 1121-78-4 |
|---|---|
| Name: | 3-Hydroxy-6-methylpyridine |
| Molecular Structure: | |
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| Formula: | C6H7NO |
| Molecular Weight: | 109.128 |
| Synonyms: | 3-Pyridol,6-methyl- (4CI);2-Methyl-5-hydroxypyridine;2-Methyl-5-pyridinol;5-Hydroxy-2-methylpyridine;5-Hydroxy-2-picoline;6-Methyl-3-hydroxypyridine;6-Methyl-3-pyridinol;NSC 27963; |
| EINECS: | 214-337-8 |
| Density: | 1.12 g/cm3 |
| Melting Point: | 168-170 ºC(lit.) |
| Boiling Point: | 295.8 ºC at 760 mmHg |
| Flash Point: | 132.7 ºC |
| Appearance: | beige to light tan crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-37/38-41-40-36/37/38 |
| Safety: | 26-39-24/25-36-22 |
| PSA: | 33.12000 |
| LogP: | 1.09560 |
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Specification
The IUPAC name of 3-Pyridinol, 6-methyl- is 6-methylpyridin-3-ol. With the CAS registry number 1121-78-4, it is also named as 2-Methyl-5-hydroxypyridine. The product's categories are Pyridine Series; Pyridines, Pyrimidines, Purines and Pteredines; Pyridine; Heterocycles. It is beige to light tan crystalline powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.57; (7)ACD/KOC (pH 5.5): 21.4; (8)ACD/KOC (pH 7.4): 36.64; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 31.05 cm3; (14)Molar Volume: 97.3 cm3; (15)Polarizability: 12.3×10-24 cm3; (16)Surface Tension: 46.3 dyne/cm; (17)Enthalpy of Vaporization: 55.7 kJ/mol; (18)Vapour Pressure: 0.000846 mmHg at 25°C; (19)Tautomer Count: 3; (20)Exact Mass: 109.052764; (21)MonoIsotopic Mass: 109.052764; (22)Topological Polar Surface Area: 33.1; (23)Heavy Atom Count: 8; (24)Complexity: 74.9.
Preparation of 3-Pyridinol, 6-methyl-: It can be obtained by furfurylamine and formaldehyde. This reaction needs reagent aq. HCl. The yield is 62%.
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Uses of 3-Pyridinol, 6-methyl-: It can react with toluene-4-sulfonyl chloride to get toluene-4-sulfonic acid 6-methyl-pyridin-3-yl ester. This reaction needs reagent triethylamine and solvent dimethylformamide at temperature of 95 °C. The reaction time is 2.5 hours. The yield is 81%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. It also has limited evidence of a carcinogenic effect and has risk of serious damage to the eyes. So people should not breathe dust and avoid contact with skin and eyes. 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 and eye / face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Oc1cnc(cc1)C
2. InChI:InChI=1/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3
3. InChIKey:DHLUJPLHLZJUBW-UHFFFAOYAK
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 846mg/kg (846mg/kg) | Toxicon. Vol. 23, Pg. 815, 1985. |