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| CAS No.: | 113118-81-3 |
|---|---|
| Name: | 5-Bromo-3-pyridinecarboxaldehyde |
| Article Data: | 29 |
| Molecular Structure: | |
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|
|
| Formula: | C6H4BrNO |
| Molecular Weight: | 186.008 |
| Synonyms: | 5-Bromo-3-formylpyridine;5-Bromonicotinaldehyde; |
| EINECS: | 628-546-0 |
| Density: | 1.683 g/cm3 |
| Melting Point: | 98-102 °C |
| Boiling Point: | 251.1 °C at 760 mmHg |
| Flash Point: | 105.7 °C |
| Appearance: | solid |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 22-36/38-43 |
| Safety: | 26-36/37/39 |
| PSA: | 29.96000 |
| LogP: | 1.65660 |
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Specification
The IUPAC name of 3-Pyridinecarboxaldehyde,5-bromo- is 5-bromopyridine-3-carbaldehyde. With the CAS registry number 113118-81-3, it is also named as 5-Bromonicotinaldehyde. The product's categories are Pharmacetical; Aldehydes; Pyridines; Building Blocks; Halogenated; Pyridine; C6Heterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks. Besides, it is solid, which should be stored in sealed container in a cool, dry place. And you should ensure that the workplaces have good ventilated or exhaust devices. In addition, its molecular formula is C6H4BrNO and molecular weight is 186.01.
The other characteristics of 3-Pyridinecarboxaldehyde,5-bromo- can be summarized as: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.48; (6)ACD/BCF (pH 7.4): 5.48; (7)ACD/KOC (pH 5.5): 117.57; (8)ACD/KOC (pH 7.4): 117.57; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.96 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 38.78 cm3; (15)Molar Volume: 110.5 cm3; (16)Polarizability: 15.37×10-24cm3; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.683 g/cm3; (19)Flash Point: 105.7 °C; (20)Melting point: 98-102 °C; (21)Enthalpy of Vaporization: 48.84 kJ/mol; (22)Boiling Point: 251.1 °C at 760 mmHg; (23)Vapour Pressure: 0.0209 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. And it is irritating to eyes and skin. Additionally, it may cause sensitization by skin contact. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=Cc1cncc(Br)c1
(2)InChI: InChI=1/C6H4BrNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
(3)InChIKey: NGUVGKAEOFPLDT-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C6H4BrNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
(5)Std. InChIKey: NGUVGKAEOFPLDT-UHFFFAOYSA-N