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CAS No.: | 126811-30-1 |
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Name: | 4-BROMO-7-CHLORO-1H-INDOLE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H5BrClN |
Molecular Weight: | 230.491 |
Synonyms: | 1H-Indole, 4-bromo-7-chloro-;4-BROMO-7-CHLORO-1H-INDOLE;LogP |
EINECS: | 200-258-5 |
Density: | 1.773g/cm3 |
Boiling Point: | 345.818 °C at 760 mmHg |
Flash Point: | 162.945 °C |
PSA: | 15.79000 |
LogP: | 3.58380 |
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The 4-Bromo-7-chloro-indole, with CAS registry number 126811-30-1, has the systematic name of 4-bromo-7-chloro-1H-indole. Besides this, it is also called 7-Chloro-4-bromoindole. And the chemical formula of this chemical is C8H5BrClN.
Physical properties of 4-Bromo-7-chloro-indole: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.383; (4)ACD/LogD (pH 7.4): 3.383; (5)ACD/BCF (pH 5.5): 219.409; (6)ACD/BCF (pH 7.4): 219.409; (7)ACD/KOC (pH 5.5): 1649.974; (8)ACD/KOC (pH 7.4): 1649.974; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 15.79 Å2; (13)Index of Refraction: 1.716; (14)Molar Refractivity: 51.114 cm3; (15)Molar Volume: 130.007 cm3; (16)Polarizability: 20.263×10-24cm3; (17)Surface Tension: 56.908 dyne/cm; (18)Density: 1.773 g/cm3; (19)Flash Point: 162.945 °C; (20)Enthalpy of Vaporization: 56.66 kJ/mol; (21)Boiling Point: 345.818 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c2cc[nH]c2c1Cl)Br
(2)InChI: InChI=1/C8H5BrClN/c9-6-1-2-7(10)8-5(6)3-4-11-8/h1-4,11H
(3)InChIKey: ABBUZRXDYLQKRH-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H5BrClN/c9-6-1-2-7(10)8-5(6)3-4-11-8/h1-4,11H
(5)Std. InChIKey: ABBUZRXDYLQKRH-UHFFFAOYSA-N