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| CAS No.: | 318276-72-1 |
|---|---|
| Name: | 6-bromocinnoline |
| Molecular Structure: | |
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| Formula: | C8H5BrN2 |
| Molecular Weight: | 209.045 |
| Synonyms: | 6-Bromocinnoline; |
| Density: | 1.656 g/cm3 |
| Melting Point: | 129-130 °C |
| Boiling Point: | 325 °C at 760 mmHg |
| Flash Point: | 150.3 °C |
| PSA: | 25.78000 |
| LogP: | 2.39230 |
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Specification
The 6-Bromocinnoline, with the CAS registry number 318276-72-1, is also called cinnoline, 6-bromo-. It belongs to the product category of Cinnoline Derivertives. The molecular formula of the chemical is C8H5BrN2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.57; (6)ACD/BCF (pH 7.4): 11.57; (7)ACD/KOC (pH 5.5): 200.75; (8)ACD/KOC (pH 7.4): 200.79; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 47.96 cm3; (15)Molar Volume: 126.1 cm3; (16)Polarizability: 19.01×10-24cm3; (17)Surface Tension: 59.1 dyne/cm; (18)Density: 1.656 g/cm3; (19)Flash Point: 150.3 °C; (20)Enthalpy of Vaporization: 54.45 kJ/mol; (21)Boiling Point: 325 °C at 760 mmHg; (22)Vapour Pressure: 0.00045 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc2cc1ccnnc1cc2
(2)InChI: InChI=1/C8H5BrN2/c9-7-1-2-8-6(5-7)3-4-10-11-8/h1-5H
(3)InChIKey: NUILLMMTUCMJNA-UHFFFAOYAD