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| CAS No.: | 4964-71-0 |
|---|---|
| Name: | 5-Bromoquinoline |
| Article Data: | 25 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H6BrN |
| Molecular Weight: | 208.057 |
| Synonyms: | 5-BROMOQUINOLINE |
| EINECS: | -0 |
| Density: | 1.564 g/cm3 |
| Melting Point: | 50-52 °C |
| Boiling Point: | 295.9 °C at 760 mmHg |
| Flash Point: | 132.8 °C |
| Appearance: | Pale yellow liquid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36 |
| PSA: | 12.89000 |
| LogP: | 2.99730 |
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Specification
The 5-bromoquinoline, with its cas registry number 4964-71-0, has other names as Quinoline, 5-bromo-. And its product categories are various, including Halides; Heterocycles; Quinoline; Quinoline Derivertives; Halogenated; Organohalides; Haloquinolines; Quinolines; Boronic Acid; Heterocyclic Compounds.
The physical properties of this chemical are as follows: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.86; (5)ACD/BCF (pH 5.5): 85.12; (6)ACD/BCF (pH 7.4): 87.13; (7)ACD/KOC (pH 5.5): 832.15; (8)ACD/KOC (pH 7.4): 851.81; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 49.87 cm3; (15)Molar Volume: 132.9 cm3; (16)Polarizability: 19.77 ×10-24 cm3; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.564 g/cm3; (19)Flash Point: 132.8 °C; (20)Enthalpy of Vaporization: 51.42 kJ/mol; (21)Boiling Point: 295.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00261 mmHg at 25°C; (23)Exact Mass: 206.968362; (24)MonoIsotopic Mass: 206.968362; (25)Topological Polar Surface Area: 12.9; (26)Heavy Atom Count: 11; (27)Formal Charge: 0; (28)Complexity: 138.
When you are dealing with this chemical, you shoule be cautious and then take some measures to protect yourself. For being among the irritant chemicals, it is irritating to eyes, respiratory system and skin, and it may cause inflammation to the skin or other mucous membranes. Then it is harmful and may cause damage to health. If by inhalation, in contact with skin and if swallowed, it will be very dangerous. Therefore, you should wear suitable protective clothing, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=CC=N2)C(=C1)Br
(2)InChI: InChI=1S/C9H6BrN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H
(3)InChIKey: CHODTZCXWXCALP-UHFFFAOYSA-N