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| CAS No.: | 6636-78-8 |
|---|---|
| Name: | 2-Chloro-3-hydroxypyridine |
| Molecular Structure: | |
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|
|
| Formula: | C5H4ClNO |
| Molecular Weight: | 129.546 |
| Synonyms: | 2-Chloro-3-hydroxypyridine;2-Chloro-3-pyridino;2-Chloro-3-Hydroxy pyridine;2-chloro-3-hydroxyl pyridine;3-Pyridinol, 2-chloro-;2-chloro-3-pyridinol;2-Chloropyridin-3-ol;5-21-02-00085 (Beilstein Handbook Reference); |
| EINECS: | 229-635-3 |
| Density: | 1.392 g/cm3 |
| Melting Point: | 168-172 °C |
| Boiling Point: | 316.2 °C at 760 mmHg |
| Flash Point: | 145 °C |
| Appearance: | light beige powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-37/39-24/25-36 |
| PSA: | 33.12000 |
| LogP: | 1.44060 |
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Specification
The IUPAC name of 2-Chloro-3-hydroxyl pyridine is 2-chloropyridin-3-ol. With the CAS registry number 6636-78-8 and EINECS 229-635-3, it is also named as 3-Pyridinol, 2-chloro-. The product's categories are Pyridine; Pyridines, Pyrimidines, Purines and Pteredines; Pyridines Derivatives; Halides; Chloropyridines; Halopyridines. It is light beige powder
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 5.22; (6)ACD/BCF (pH 7.4): 1.21; (7)ACD/KOC (pH 5.5): 112.24; (8)ACD/KOC (pH 7.4): 26.05; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22.12 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 31.12 cm3; (15)Molar Volume: 93 cm3; (16)Surface Tension: 54 dyne/cm; (17)Enthalpy of Vaporization: 57.97 kJ/mol; (18)Vapour Pressure: 0.000225 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 128.998141; (21)MonoIsotopic Mass: 128.998141; (22)Topological Polar Surface Area: 33.1; (23)Heavy Atom Count: 8; (24)Complexity: 78.8.
Preparation of 2-Chloro-3-hydroxyl pyridine: It can be obtained by (2-chloro-pyridin-3-yloxy)-acetonitrile. This reaction needs reagent H2, catalytic agent PtO2 and solvent ethanol at temperature of 55 °C. The yield is 98%.
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Uses of 2-Chloro-3-hydroxyl pyridine: It is used as pharmaceutical intermediate. It also can react with chloromethyl-benzene to get 3-benzyloxy 2-chloropyridine. This reaction needs reagent K2CO3 and solvent acetone. The reaction time is 16 hours. The yield is 98%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should 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, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1ncccc1O
2. InChI:InChI=1/C5H4ClNO/c6-5-4(8)2-1-3-7-5/h1-3,8H
3. InChIKey:RSOPTYAZDFSMTN-UHFFFAOYAB
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04685, |