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| CAS No.: | 18222-17-8 |
|---|---|
| Name: | 3-METHYL-5-NITROISOQUINOLINE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C10H8N2O2 |
| Molecular Weight: | 188.18 |
| Synonyms: | 3-Methyl-5-nitroisoquinoline;NSC 121332; |
| Density: | 1.298 g/cm3 |
| Boiling Point: | 340.6 °C at 760 mmHg |
| Flash Point: | 159.8 °C |
| PSA: | 58.71000 |
| LogP: | 2.97460 |
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- Total:16 Page 1 of 1 1
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Specification
The IUPAC name of 3-Methyl-5-nitroisoquinoline is 3-Methyl-5-nitroisoquinoline. With the CAS registry number 18222-17-8, it is also named as Isoquinoline,3-methyl-5-nitro-. The product's category is API Intermediates. In addition, its molecular formula is C10H8N2O2 and its molecular weight is 188.18.
The other characteristics of 3-Methyl-5-nitroisoquinoline can be summarized as: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)XLogP3-AA: 2.3; (4)H-Bond Donor: 0; (5)H-Bond Acceptor: 3; (6)Rotatable Bond Count: 0; (7)Exact Mass: 188.058578; (8)MonoIsotopic Mass: 188.058578; (9)Topological Polar Surface Area: 58.7; (10)Heavy Atom Count: 14; (11)Complexity: 227; (12)Freely Rotating Bonds: 1; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 53.55 cm3; (15)Molar Volume: 144.8 cm3; (16)Polarizability: 21.23×10-24cm3; (17)Surface Tension: 57.1 dyne/cm; (18)Density: 1.298 g/cm3; (19)Flash Point: 159.8 °C; (20)Enthalpy of Vaporization: 56.1 kJ/mol; (21)Boiling Point: 340.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000168 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c1cccc2c1cc(nc2)C
(2)InChI:InChI=1/C10H8N2O2/c1-7-5-9-8(6-11-7)3-2-4-10(9)12(13)14/h2-6H,1H3
(3)InChIKey:ACENGYNMIBHPKD-UHFFFAOYAR
(4)Std. InChI:InChI=1S/C10H8N2O2/c1-7-5-9-8(6-11-7)3-2-4-10(9)12(13)14/h2-6H,1H3
(5)Std. InChIKey:ACENGYNMIBHPKD-UHFFFAOYSA-N