5-Bromo-8-nitroisoquinoline

The Isoquinoline,5-bromo-8-nitro-, with the CAS registry number 63927-23-1, is also known as 5-Bromo-8-(nitro)isoquinoline. It belongs to the product categories of Halides; Heterocycles; Halogenated Heterocycles; Heterocyclic Building Blocks; Isoquinolines; IsoquinolinesBuilding Blocks. This chemical's molecular formula is C₉H₅BrN₂O₂ and molecular weight is 253.0522. What's more, its systematic name and its IUPAC name are the same which is called 5-Bromo-8-nitroisoquinoline. It is yellow solid.

Physical properties about Isoquinoline,5-bromo-8-nitro- are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.414; (4)ACD/LogD (pH 7.4): 2.414; (5)ACD/BCF (pH 5.5): 40.213; (6)ACD/BCF (pH 7.4): 40.267; (7)ACD/KOC (pH 5.5): 489.613; (8)ACD/KOC (pH 7.4): 490.272; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.71 Å²; (13)Index of Refraction: 1.707; (14)Molar Refractivity: 56.422 cm³; (15)Molar Volume: 144.799 cm³; (16)Surface Tension: 65.056 dyne/cm; (17)Density: 1.748 g/cm³; (18)Flash Point: 187.82 °C; (19)Enthalpy of Vaporization: 61.108 kJ/mol; (20)Boiling Point: 386.949 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C; (22)Melting point: 136-140 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritant to respiratory system and skin, especially to eye, at low levels. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And if in case of contacting with eyes, you should rise immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc(c2ccncc2c1N(=O)=O)Br
(2) InChI: InChI=1/C9H5BrN2O2/c10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h1-5H
(3) InChIKey: ULGOLOXWHJEZNZ-UHFFFAOYAH