5-Nitroisoquinoline

The Isoquinoline, 5-nitro-, with the CAS registry number 607-32-9, is also known as Isoquinoline. It belongs to the product categories of Blocks; Nitro Compounds; Quinolines; Heterocycles; Quinolines, Quinazolines and Derivatives; Quinoline & Isoquinoline; Aromatics Compounds; Aromatics; Building Blocks; Heterocyclic Building Blocks and Isoquinolines. Its EINECS registry number is 210-133-8. This chemical's molecular formula is C₉H₆N₂O₂ and molecular weight is 174.16. What's more, its systematic name and its IUPAC name are the same which is called 5-Nitroisoquinoline. This chemical should be kept in a cool and dry place.

Physical properties about Isoquinoline, 5-nitro- are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 11.15; (6)ACD/BCF (pH 7.4): 11.27; (7)ACD/KOC (pH 5.5): 194.92; (8)ACD/KOC (pH 7.4): 197.05; (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: 1.682; (14)Molar Refractivity: 48.73 cm³; (15)Molar Volume: 128.6 cm³; (16)Surface Tension: 61.8 dyne/cm; (17)Density: 1.354 g/cm³; (18)Flash Point: 159.7 °C; (19)Enthalpy of Vaporization: 56.1 kJ/mol; (20)Boiling Point: 340.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000168 mmHg at 25 °C; (22)Melting point: 106-109 °C.

Preparation of Isoquinoline, 5-nitro-: this chemical is prepared by reaction of Isoquinoline with H₂SO₄ (conc) and KNO₃.



This reaction will occur at temperature of 50 °C for 6 hours. The yield is 86 %.

Uses of Isoquinoline, 5-nitro-: it is used to produce other chemicals. For example, it is used to produce Isoquinolin-5-ylamine.



The reaction occurs with reagent Titanium (III) chloride and solvent Etic acid at temperature of 20 °C for 7 minutes. The yield is 93.7 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritant and may cause inflammation to the skin, eyes and respiratory system or other mucous membranes. And the limited evidence showed that it has a carcinogenic effect. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. Do not breathe dust also. And if in case of contact 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: [O-][N+](=O)c1cccc2c1ccnc2
(2) InChI: InChI=1/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H
(3) InChIKey: PYGMPFQCCWBTJQ-UHFFFAOYAT