Basic information
- Name:
Quinoline, 4-bromo-
- CAS No.:
850917-90-7
- Molecular Structure:
- Formula:
- C9H6BrN
- Molecular Weight:
- 208.05464
- Synonyms:
- 4-Bromchinolin;
- Density:
- 1.565 g/cm3
- Boiling Point:
- 295.911 °C at 760 mmHg
- Flash Point:
- 132.763 °C
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Specification
The Quinoline, 4-bromo-, with the CAS registry number of 850917-90-7, is also known as 4-Bromchinolin. Its molecular formula is C9H6BrN and molecular weight is 208.05464. What's more, its systematic name is 4-Bromoquinoline.
Physical properties about the Quinoline, 4-bromo- are: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 86; (6)ACD/BCF (pH 7.4): 87; (7)ACD/KOC (pH 5.5): 846; (8)ACD/KOC (pH 7.4): 852; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 49.877 cm3; (15)Molar Volume: 132.958 cm3; (16)Surface Tension: 51.254 dyne/cm; (17)Density: 1.565 g/cm3; (18)Flash Point: 132.763 °C; (19)Enthalpy of Vaporization: 51.421 kJ/mol; (20)Boiling Point: 295.911 °C at 760 mmHg; (21)Vapour Pressure: 0.003 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1c2ccccc2ncc1
(2) InChI: InChI=1/C9H6BrN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
(3) InChIKey: SUXIPCHEUMEUSV-UHFFFAOYAB