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| CAS No.: | 34784-04-8 |
|---|---|
| Name: | 5-Bromoisoquinoline |
| Molecular Structure: | |
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|
|
| Formula: | C9H6BrN |
| Molecular Weight: | 208.057 |
| Synonyms: | Isoquinoline, 5-bromo-;5-Bromo-isoquinoline; |
| EINECS: | -0 |
| Density: | 1.564 g/cm3 |
| Melting Point: | 83-87 °C(lit.) |
| Boiling Point: | 312.3 °C at 760 mmHg |
| Flash Point: | 142.7 °C |
| Appearance: | White to yellow-brown crystals |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/37/38-21/22-20/21/22 |
| Safety: | 26-36-36/37/39 |
| PSA: | 12.89000 |
| LogP: | 2.99730 |
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Specification
The IUPAC name of this chemical is 5-bromoisoquinoline. With the CAS registry number 34784-04-8, it is also named as Isoquinoline, 5-bromo-. The product's categories are Blocks; Bromides; Quinolines; Halides; Heterocycles; Quinolines, Quinazolines and Derivatives; Quinoline & Isoquinoline; Isoquinoline Derivertives; Halogenated; Isoquinoline; Organohalides; Quinolines, Isoquinolines & Quinoxalines; Halogenated Heterocycles; Heterocyclic Building Blocks. It is white to yellow-brown crystals which should be sealed in the container and stored in the cool and dry place. Additionally, people should ensure that the workplace has well-ventilated equipment.
The other characteristics of 5-Bromoisoquinoline can be summarized as: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 12.89 Å2; (7)Index of Refraction: 1.673; (8)Molar Refractivity: 49.87 cm3; (9)Molar Volume: 132.9 cm3; (10)Polarizability: 19.77×10-24 cm3; (11)Surface Tension: 51.2 dyne/cm; (12)Enthalpy of Vaporization: 53.13 kJ/mol; (13)Vapour Pressure: 0.000977 mmHg at 25°C; (14)Exact Mass: 206.968362; (15)MonoIsotopic Mass: 206.968362; (16)Topological Polar Surface Area: 12.9; (17)Heavy Atom Count: 11; (18)Complexity: 138.
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. 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:Brc1cccc2c1ccnc2
2. InChI:InChI=1/C9H6BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
3. InChIKey:CYJZJGYYTFQQBY-UHFFFAOYAJ