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74076-56-5

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Basic Information
CAS No.: 74076-56-5
Name: 3,6-Dibromoindole
Molecular Structure:
Molecular Structure of 74076-56-5 (3,6-Dibromoindole)
Formula: C8H5Br2N
Molecular Weight: 274.94
Synonyms: 3,6-Dibromoindole;
Density: 2.048 g/cm3
Boiling Point: 374.3 °C at 760 mmHg
Flash Point: 180.171 °C
PSA: 15.79000
LogP: 3.69290
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Specification

The systematic name of 3,6-Dibromoindole is 3,6-dibromo-1H-indole. With the CAS registry number 74076-56-5, it is also named as 1H-Indole, 3,6-dibromo-. The product's category is Indole. In addition, its molecular formula is C8H5Br2N and molecular weight is 274.94.

The other characteristics of 3,6-Dibromoindole can be summarized as: (1)ACD/LogP: 3.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 373; (6)ACD/BCF (pH 7.4): 373; (7)ACD/KOC (pH 5.5): 2411; (8)ACD/KOC (pH 7.4): 2411; (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: 1.736; (14)Molar Refractivity: 53.909 cm3; (15)Molar Volume: 134.241 cm3; (16)Polarizability: 21.371×10-24cm3; (17)Surface Tension: 58.781 dyne/cm; (18)Density: 2.048 g/cm3; (19)Flash Point: 180.171 °C; (20)Enthalpy of Vaporization: 59.728 kJ/mol; (21)Boiling Point: 374.3 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Brc1ccc2c(c1)ncc2Br
(2)InChI:InChI=1/C8H5Br2N/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-4,11H
(3)InChIKey:PJAIMBYNTXNOCN-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C8H5Br2N/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-4,11H
(5)Std. InChIKey:PJAIMBYNTXNOCN-UHFFFAOYSA-N