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| CAS No.: | 34784-02-6 |
|---|---|
| Name: | 3-BROMOISOQUINOLINE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C9H6BrN |
| Molecular Weight: | 208.057 |
| Synonyms: | 3-bromoisoquinoline |
| Density: | 1.565 g/cm3 |
| Melting Point: | 63-64 °C |
| Boiling Point: | 316.3 °C at 760 mmHg |
| Flash Point: | 145.1 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 12.89000 |
| LogP: | 2.99730 |
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Specification
The IUPAC name of this chemical is 3-Bromoisoquinoline. With the CAS registry number 34784-02-6, it is also named as isoquinoline, 3-bromo-. In addition, the molecular formula is C9H6BrN and the molecular weight is 208.05. It belongs to the classes of API Intermediates; Isoquinoline Derivertives. And it should be stored in a cool and dry place.
Physical properties about 3-Bromoisoquinoline are: (1)ACD/LogP: 2.76; (2)ACD/LogD (pH 5.5): 2.76; (3)ACD/LogD (pH 7.4): 2.76; (4)ACD/BCF (pH 5.5): 73.93; (5)ACD/BCF (pH 7.4): 73.95; (6)ACD/KOC (pH 5.5): 757.37; (7)ACD/KOC (pH 7.4): 757.53; (8)#H bond acceptors: 1; (9)Polar Surface Area: 12.89 Å2; (10)Index of Refraction: 1.673; (11)Molar Refractivity: 49.87 cm3; (12)Molar Volume: 132.9 cm3; (13)Polarizability: 19.77 ×10-24cm3; (14)Surface Tension: 51.2 dyne/cm; (15)Density: 1.564 g/cm3; (16)Flash Point: 145.1 °C; (17)Enthalpy of Vaporization: 53.54 kJ/mol; (18)Boiling Point: 316.3 °C at 760 mmHg; (19)Vapour Pressure: 0.000768 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ncc1ccccc1c2
(2)InChI: InChI=1/C9H6BrN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
(3)InChIKey: ZWJYXJDEDLXUHU-UHFFFAOYAQ