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| CAS No.: | 103058-87-3 |
|---|---|
| Name: | 5-BROMO-2-METHOXY-PYRIDINE-3-CARBALDEHYDE |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6BrNO2 |
| Molecular Weight: | 216.034 |
| Synonyms: | 5-bromo-2-methoxynicotinaldehyde; |
| Density: | 1.606 g/cm3 |
| Melting Point: | 103.2-103.3 °C |
| Boiling Point: | 278.5 °C at 760 mmHg |
| Flash Point: | 122.2 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 26-36/37/39 |
| PSA: | 39.19000 |
| LogP: | 1.66520 |
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Specification
The 5-Bromo-2-methoxypyridine-3-carbaldehyde, with CAS registry number 103058-87-3, belongs to the following product categories: (1)Pharmacetical; (2)C7 and C8; (3)Heterocyclic Building Blocks; (4)Halogenated Heterocycles; (5)Heterocyclic Building Blocks; (6)Pyridines. Its systematic name and its IUPAC name are the same, which is 5-bromo-2-methoxypyridine-3-carbaldehyde.
Physical properties of 5-Bromo-2-methoxypyridine-3-carbaldehyde: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.5; (6)ACD/BCF (pH 7.4): 32.5; (7)ACD/KOC (pH 5.5): 420.56; (8)ACD/KOC (pH 7.4): 420.56; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 45.46 cm3; (15)Molar Volume: 134.5 cm3; (16)Polarizability: 18.02×10-24cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Enthalpy of Vaporization: 51.71 kJ/mol; (19)Vapour Pressure: 0.00424 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 5-Bromo-2-methoxypyridine-3-carbaldehyde irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection.And this chemical is harmful if swallowed. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cnc(OC)c(C=O)c1
(2)InChI: InChI=1/C7H6BrNO2/c1-11-7-5(4-10)2-6(8)3-9-7/h2-4H,1H3
(3)InChIKey: VRNOWEKCASDTFG-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C7H6BrNO2/c1-11-7-5(4-10)2-6(8)3-9-7/h2-4H,1H3
(5)Std. InChIKey: VRNOWEKCASDTFG-UHFFFAOYSA-N