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CAS No.: | 86626-38-2 |
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Name: | 4-Bromo-2,3-dihydro-1H-indole |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C8H8BrN |
Molecular Weight: | 198.062 |
Synonyms: | 4-BROMO-2,3-DIHYDRO-1H-INDOLE HYDROCHLORIDE;4-bromoindoline hydrochloride; |
Density: | 1.515 g/cm3 |
Boiling Point: | 278.845 °C at 760 mmHg |
Flash Point: | 122.442 °C |
PSA: | 12.03000 |
LogP: | 2.55510 |
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The 4-Bromo-2,3-dihydro-1H-indole, with CAS registry number 86626-38-2, has the systematic name of 4-bromo-2,3-dihydro-1H-indole. Besides this, it is also called 4-bromoindoline hydrochloride. And the chemical formula of this chemical is C8H8BrN.
Physical properties of 4-Bromo-2,3-dihydro-1H-indole: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 80; (6)ACD/BCF (pH 7.4): 84; (7)ACD/KOC (pH 5.5): 788; (8)ACD/KOC (pH 7.4): 827; (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: 1.602; (14)Molar Refractivity: 44.854 cm3; (15)Molar Volume: 130.742 cm3; (16)Polarizability: 17.781×10-24cm3; (17)Surface Tension: 44.02 dyne/cm; (18)Density: 1.515 g/cm3; (19)Flash Point: 122.442 °C; (20)Enthalpy of Vaporization: 51.749 kJ/mol; (21)Boiling Point: 278.845 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cccc1NCCc12
(2)InChI: InChI=1/C8H8BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2
(3)InChIKey: YCJCSDSXVHEBRU-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C8H8BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2
(5)Std. InChIKey: YCJCSDSXVHEBRU-UHFFFAOYSA-N