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5,8-Dibromoisoquinoline

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Name

5,8-Dibromoisoquinoline

EINECS 622-459-1
CAS No. 81045-39-8 Density 1.923 g/cm3
PSA 12.89000 LogP 3.75980
Solubility N/A Melting Point N/A
Formula C9H5Br2N Boiling Point 363.7 ºC at 760 mmHg
Molecular Weight 286.953 Flash Point 173.7 ºC
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 81045-39-8 (5,8-Dibromoisoquinoline) Hazard Symbols IrritantXi
Synonyms

5,8-Dibromoisoquinoline;NSC 114747;

Article Data 3

5,8-Dibromoisoquinoline Specification

The 5,8-Dibromoisoquinoline, with its CAS registry number 81045-39-8, has the chemical formula of C9H5Br2N. And its product categories are including blocks; Heterocycles; Quinolines. Besides, this is irritant which may cause inflammation to the skin or other mucous membranes, so you should be careful while using.

The characteristics of 5,8-Dibromoisoquinoline are as below: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 12.89; (7)Index of Refraction: 1.698; (8)Molar Refractivity: 57.56 cm3; (9)Molar Volume: 149.1 cm3; (10)Polarizability: 22.82×10-24 cm3; (11)Surface Tension: 55 dyne/cm; (12)Density: 1.923 g/cm3; (13)Flash Point: 173.7 °C; (14)Enthalpy of Vaporization: 58.58 kJ/mol; (15)Boiling Point: 363.7 °C at 760 mmHg; (16)Vapour Pressure: 3.71E-05 mmHg at 25°C; (17)Exact Mass: 286.876828; (18)MonoIsotopic Mass: 284.878874; (19)Topological Polar Surface Area: 12.9; (20)Heavy Atom Count: 12; (21)Complexity: 163.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=C2C=NC=CC2=C1Br)Br
(2)InChI: InChI=1S/C9H5Br2N/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
(3)InChIKey: KNBALCRXZUTMBP-UHFFFAOYSA-N 

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