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| CAS No.: | 81237-69-6 |
|---|---|
| Name: | 5-BROMO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE HYDROCHLORIDE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C9H10BrN |
| Molecular Weight: | 212.089 |
| Synonyms: | 5-Bromo-1,2,3,4-tetrahydroisoquinoline; |
| EINECS: | -0 |
| Density: | 1.428 g/cm3 |
| Boiling Point: | 294.331 °C at 760 mmHg |
| Flash Point: | 131.807 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-51 |
| PSA: | 12.03000 |
| LogP: | 3.22560 |
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Specification
The 5-Bromo-1,2,3,4-tetrahydroisoquinoline, with CAS registry number 81237-69-6, has the systematic name of 5-bromo-1,2,3,4-tetrahydroisoquinoline. Besides this, it is also called isoquinoline, 5-bromo-1,2,3,4-tetrahydro-. And the chemical formula of this chemical is C9H10BrN.
Physical properties of 5-Bromo-1,2,3,4-tetrahydroisoquinoline: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 10; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 12.03 Å2; (12)Index of Refraction: 1.581; (13)Molar Refractivity: 49.465 cm3; (14)Molar Volume: 148.481 cm3; (15)Polarizability: 19.61×10-24cm3; (16)Surface Tension: 41.475 dyne/cm; (17)Enthalpy of Vaporization: 53.396 kJ/mol; (18)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cccc1CNCCc12
(2)InChI: InChI=1/C9H10BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6H2
(3)InChIKey: IZCCDTQAIOPIGY-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H10BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6H2
(5)Std. InChIKey: IZCCDTQAIOPIGY-UHFFFAOYSA-N