-
Name
5,8-Dibromoisoquinoline
- EINECS 622-459-1
- CAS No. 81045-39-8
- Article Data3
- CAS DataBase
- Density 1.923 g/cm3
- Solubility
- Melting Point
- Formula C9H5Br2N
- Boiling Point 363.7 ºC at 760 mmHg
- Molecular Weight 286.953
- Flash Point 173.7 ºC
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 5,8-Dibromoisoquinoline;NSC 114747;
- PSA 12.89000
- LogP 3.75980
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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