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Cas Database |
| Name |
5-Bromo-2-hydroxy-3-methylpyridine |
EINECS | N/A |
| CAS No. | 89488-30-2 | Density | 1.656 g/cm3 |
| PSA | 33.12000 | LogP | 1.85810 |
| Solubility | N/A | Melting Point |
170-174 °C(lit.) |
| Formula | C6H6BrNO | Boiling Point | 326.213 °C at 760 mmHg |
| Molecular Weight | 188.024 | Flash Point | 151.088 °C |
| Transport Information | N/A | Appearance | creamish to light brown crystalline powder |
| Safety | 36/37/39-36-26 | Risk Codes | 22-38-41-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn, Xi
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| Synonyms |
2(1H)-Pyridone,5-bromo-3-methyl- (7CI);5-Bromo-3-methyl-2-hydroxypyridine;5-Bromo-3-methylpyridin-2-ol;NSC 142314; |
Article Data | 4 |
5-Bromo-2-hydroxy-3-methylpyridine Specification
The 5-Bromo-2-hydroxy-3-picoline is an organic compound with the formula C6H6BrNO. The IUPAC name of this chemical is 5-bromo-3-methyl-1H-pyridin-2-one. With the CAS registry number 89488-30-2, it is also named as 2(1H)-pyridinone, 5-bromo-3-methyl-. The product's categories are Pyridine; Halides; Pyridines; Bromopyridines; Halopyridines; Halogenated Heterocycles; Heterocyclic Building Blocks. It is creamish to light brown crystalline powder which should be sealed in the container and stored in the cool and dry place.
The other characteristics of 5-Bromo-2-hydroxy-3-picoline can be summarized as: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.863; (4)ACD/LogD (pH 7.4): 1.861; (5)ACD/BCF (pH 5.5): 12.939; (6)ACD/BCF (pH 7.4): 12.859; (7)ACD/KOC (pH 5.5): 177.718; (8)ACD/KOC (pH 7.4): 176.607; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 33.12 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 38.741 cm3; (15)Molar Volume: 113.547 cm3 ; (16)Surface Tension: 51.769 dyne/cm; (17)Enthalpy of Vaporization: 59.098 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 186.963276; (21)MonoIsotopic Mass: 186.963276; (22)Topological Polar Surface Area: 29.1; (23)Heavy Atom Count: 9; (24)Complexity: 205.
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. And it has risk of serious damage to the 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:Cc1cc(cnc1O)Br
2. InChI:InChI=1/C6H6BrNO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9)
3. InChIKey:HXPMRPRBABWPKL-UHFFFAOYAR
4. Std. InChI:InChI=1S/C6H6BrNO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9)
5. Std. InChIKey:HXPMRPRBABWPKL-UHFFFAOYSA-N
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