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| CAS No.: | 286947-03-3 |
|---|---|
| Name: | 5-BROMO-2-CHLORO-3-METHOXYPYRIDINE |
| Molecular Structure: | |
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| Formula: | C6H5BrClNO |
| Molecular Weight: | 222.469 |
| Synonyms: | 5-Bromo-2-chloro-3-methoxypyridine;2-Chloro-3-methoxy-5-bromopyridine; |
| Density: | 1.65 g/cm3 |
| Melting Point: | 68-72°C |
| Boiling Point: | 245.617 °C at 760 mmHg |
| Flash Point: | 102.346 °C |
| Hazard Symbols: | Xn,T |
| Risk Codes: | 22-41-25 |
| Safety: | 26-39-45 |
| PSA: | 22.12000 |
| LogP: | 2.50610 |
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Specification
The IUPAC name of 5-Bromo-2-chloro-3-methoxypyridine is 5-bromo-2-chloro-3-methoxypyridine. With the CAS registry number 286947-03-3, it is also named as Pyridine,5-bromo-2-chloro-3-methoxy-. In addition, its molecular formula is C6H5BrClNO and its molecular weight is 222.47.
The other characteristics of 5-Bromo-2-chloro-3-methoxypyridine can be summarized as: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 76; (6)ACD/BCF (pH 7.4): 76; (7)ACD/KOC (pH 5.5): 775; (8)ACD/KOC (pH 7.4): 775; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 22.12 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 43.608 cm3; (15)Molar Volume: 134.795 cm3; (16)Polarizability: 17.287×10-24cm3; (17)Surface Tension: 42.642 dyne/cm; (18)Density: 1.65 g/cm3; (19)Flash Point: 102.346 °C; (20)Enthalpy of Vaporization: 46.316 kJ/mol; (21)Boiling Point: 245.617 °C at 760 mmHg; (22)Vapour Pressure: 0.045 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:COc1cc(Br)cnc1Cl
(2)InChI:InChI=1/C6H5BrClNO/c1-10-5-2-4(7)3-9-6(5)8/h2-3H,1H3
(3)InChIKey:GFJMOZYIDADKLJ-UHFFFAOYAU
(4)Std. InChI:InChI=1S/C6H5BrClNO/c1-10-5-2-4(7)3-9-6(5)8/h2-3H,1H3
(5)Std. InChIKey:GFJMOZYIDADKLJ-UHFFFAOYSA-N