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| CAS No.: | 42398-73-2 |
|---|---|
| Name: | 6-Methylisoquinoline |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C10H9N |
| Molecular Weight: | 143.188 |
| Synonyms: | 6-Methylisoquinoline 98%;6-Methylisoquinoline;Isoquinoline, 6-methyl-;6-Methylisoquinoline ,98%;3,4,4-trimethylpentan-2-one |
| EINECS: | 255-794-3 |
| Density: | 1.076 g/cm3 |
| Melting Point: | 85.5°C |
| Boiling Point: | 266.243 °C at 760 mmHg |
| Flash Point: | 112.269 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36 |
| Safety: | 26-24/25 |
| PSA: | 12.89000 |
| LogP: | 2.54320 |
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Specification
The Isoquinoline, 6-methyl-, with the CAS registry number 42398-73-2, is also known as 6-Methylisoquinoline. It belongs to the product categories of Blocks; Heterocycles; Quinolines; Heterocyclic Series; Quinoline & Isoquinoline; Isoquinoline Derivertives. Its EINECS registry number is 255-794-3. This chemical's molecular formula is C10H9N and molecular weight is 143.19. What's more, its systematic name and IUPAC name are the same which is called 6-Methylisoquinoline. When you are dealing with this chemical, you should be very careful. This chemical is irritant and may cause inflammation to the skin or other mucous membranes.
Physical properties about Isoquinoline, 6-methyl- are: (1)ACD/LogP:2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.053; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 16.148; (6)ACD/BCF (pH 7.4): 50.754; (7)ACD/KOC (pH 5.5): 182.637; (8)ACD/KOC (pH 7.4): 574.043; (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: 1.625; (14)Molar Refractivity: 47.012 cm3; (15)Molar Volume: 133.048 cm3; (16)Surface Tension: 44.12 dyne/cm; (17)Density: 1.076 g/cm3; (18)Flash Point: 112.269 °C; (19)Enthalpy of Vaporization: 48.389 kJ/mol; (20)Boiling Point: 266.243 °C at 760 mmHg; (21)Vapour Pressure: 0.014 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1ccc2cnccc2c1
(2) InChI: InChI=1/C10H9N/c1-8-2-3-10-7-11-5-4-9(10)6-8/h2-7H,1H3
(3) InChIKey: PPEJLOXOMBAXES-UHFFFAOYAE