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| CAS No.: | 65185-41-3 |
|---|---|
| Name: | 6-BROMO-QUINOLINE-2-CARBONITRILE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C10H5BrN2 |
| Molecular Weight: | 233.067 |
| Synonyms: | 6-Bromoquinaldonitrile;6-Bromo-quinoline-2-carbonitrile; |
| Density: | 1.66 g/cm3 |
| Melting Point: | 222℃ |
| Boiling Point: | 379.7 °C at 760 mmHg |
| Flash Point: | 183.5 °C |
| PSA: | 36.68000 |
| LogP: | 2.86898 |
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- Total:21 Page 1 of 1 1
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Specification
The systematic name of 2-Quinolinecarbonitrile,6-bromo- is 6-bromoquinoline-2-carbonitrile. With the CAS registry number 65185-41-3, it is also named as 6-Bromoquinaldonitrile. In addition, its molecular formula is C10H5BrN2 and its molecular weight is 233.06.
The other characteristics of 2-Quinolinecarbonitrile,6-bromo- can be summarized as: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 2.35; (5)ACD/BCF (pH 5.5): 35.73; (6)ACD/BCF (pH 7.4): 35.73; (7)ACD/KOC (pH 5.5): 450.05; (8)ACD/KOC (pH 7.4): 450.05; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.68 Å2; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 54.39 cm3; (15)Molar Volume: 140.2 cm3; (16)Polarizability: 21.56×10-24cm3; (17)Surface Tension: 69.1 dyne/cm; (18)Density: 1.66 g/cm3; (19)Flash Point: 183.5 °C; (20)Enthalpy of Vaporization: 62.78 kJ/mol; (21)Boiling Point: 379.7 °C at 760 mmHg; (22)Vapour Pressure: 5.73E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1ccc2nc(ccc2c1)C#N
(2)InChI: InChI=1/C10H5BrN2/c11-8-2-4-10-7(5-8)1-3-9(6-12)13-10/h1-5H
(3)InChIKey: BXWLFCFYDFRSPE-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C10H5BrN2/c11-8-2-4-10-7(5-8)1-3-9(6-12)13-10/h1-5H
(5)Std. InChIKey: BXWLFCFYDFRSPE-UHFFFAOYSA-N