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| CAS No.: | 127168-84-7 |
|---|---|
| Name: | 5-BROMOISOINDOLINE |
| Molecular Structure: | |
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| Formula: | C8H8BrN |
| Molecular Weight: | 198.062 |
| Synonyms: | 5-Bromoisoindoline;1H-isoindole, 5-bromo-2,3-dihydro-; |
| Density: | 1.515 g/cm3 |
| Boiling Point: | 253.389 °C at 760 mmHg |
| Flash Point: | 107.046 °C |
| PSA: | 12.03000 |
| LogP: | 2.38110 |
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Specification
The 5-Bromo-2,3-dihydro-1H-isoindole, with the CAS registry number 127168-84-7, is also called 1H-isoindole, 5-bromo-2,3-dihydro-. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H8BrN.
The characteristics of 5-Bromo-2,3-dihydro-1H-isoindole are as followings: (1)ACD/LogP: 2.35; (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): 13; (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: 1.602; (13)Molar Refractivity: 44.854 cm3; (14)Molar Volume: 130.742 cm3; (15)Polarizability: 17.781×10-24cm3; (16)Surface Tension: 44.02 dyne/cm; (17)Density: 1.515 g/cm3; (18)Flash Point: 107.046 °C; (19)Enthalpy of Vaporization: 49.078 kJ/mol; (20)Boiling Point: 253.389 °C at 760 mmHg; (21)Vapour Pressure: 0.018 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ccc2CNCc2c1
(2)InChI: InChI=1/C8H8BrN/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3,10H,4-5H2
(3)InChIKey: KJCXRORGYAHAAH-UHFFFAOYAR