Basic information
- Name:
1H-Isoindole,octahydro-, (3aR,7aS)-rel-
- Superlist Name:
- cis-Octahydroisoindole
- CAS No.:
1470-99-1
- Molecular Structure:
- Formula:
- C8H15N
- Molecular Weight:
- 125.21
- Synonyms:
- cis-Octahydro-2H-isoindole;cis-Octahydro-1H-isoindole;Isoindoline, hexahydro-, cis- (8CI);cis-Hexahydroisoindoline;1H-Isoindole,octahydro-, cis-;
- Density:
- 0.916 g/cm3
- Boiling Point:
- 190.198 °C at 760 mmHg
- Flash Point:
- 62.087 °C
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Specification
This chemical is called cis-Octahydroisoindole, and its CAS registry number is 1470-99-1. With the molecular formula of C8H15N, its molecular weight is 125.21. Additionally, its product categories are Pharmaceutical Material and Intermeidates; API Intermediates.
Other characteristics of the cis-Octahydroisoindole can be summarised as followings: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.03 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 38.294 cm3; (15)Molar Volume: 136.722 cm3; (16)Polarizability: 15.181×10-24cm3; (17)Surface Tension: 30.716 dyne/cm; (18)Density: 0.916 g/cm3; (19)Flash Point: 62.087 °C; (20)Enthalpy of Vaporization: 42.64 kJ/mol; (21)Boiling Point: 190.198 °C at 760 mmHg; (22)Vapour Pressure: 0.548 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: N2C[C@@H]1CCCC[C@@H]1C2
2.InChI: InChI=1/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8
3.InChIKey: ODSNARDHJFFSRH-OCAPTIKFBR