Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
3-Bromo-1H-isoindoline |
EINECS | N/A |
CAS No. | 127168-81-4 | Density | 1.515 g/cm3 |
PSA | 12.03000 | LogP | 2.38110 |
Solubility | N/A | Melting Point |
326-328 °C |
Formula | C8H8BrN | Boiling Point | 265.534 °C at 760 mmHg |
Molecular Weight | 198.062 | Flash Point | 114.391 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Bromoisoindoline; |
Article Data | 2 |
The 1H-Isoindole,4-bromo-2,3-dihydro-, with CAS registry number 127168-81-4, belongs to the following product category: Chiral Chemicals. It has the systematic name of 4-bromo-2,3-dihydro-1H-isoindole. Besides this, it is also called 3-Bromo-1H-isoindoline. And the chemical formula of this chemical is C8H8BrN.
Physical properties of 1H-Isoindole,4-bromo-2,3-dihydro-: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.89; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.72; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 28.7; (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: 44.85 cm3; (14)Molar Volume: 130.7 cm3; (15)Polarizability: 17.78×10-24cm3; (16)Surface Tension: 44 dyne/cm; (17)Density: 1.514 g/cm3; (18)Flash Point: 114.4 °C; (19)Enthalpy of Vaporization: 50.35 kJ/mol; (20)Boiling Point: 265.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00911 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cccc1CNCc12
(2)InChI: InChI=1/C8H8BrN/c9-8-3-1-2-6-4-10-5-7(6)8/h1-3,10H,4-5H2
(3)InChIKey: AMXFGLZWKBYNGE-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H8BrN/c9-8-3-1-2-6-4-10-5-7(6)8/h1-3,10H,4-5H2
(5)Std. InChIKey: AMXFGLZWKBYNGE-UHFFFAOYSA-N