Basic information
- Name:
1,4-Dibromoisoquinoline
- CAS No.:
51206-40-7
- Molecular Structure:
- Formula:
- C9H5Br2N
- Molecular Weight:
- 286.95
- Synonyms:
- Isoquinoline, 1,4-dibromo-;
- Density:
- 1.924 g/cm3
- Boiling Point:
- 352.519 °C at 760 mmHg
- Flash Point:
- 166.998 °C
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Specification
1,4-Dibromoisoquinoline is an organic compound with the formula C9H5Br2N, and its systematic name is the same with the product name. With the CAS registry number 51206-40-7, it is also named as Isoquinoline, 1,4-dibromo-. In addition, the molecular weight is 286.95.
Physical properties of 1,4-Dibromoisoquinoline are: (1)ACD/LogP: 3.637; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 341.90; (6)ACD/BCF (pH 7.4): 341.90; (7)ACD/KOC (pH 5.5): 2266.55; (8)ACD/KOC (pH 7.4): 2266.56; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 57.567 cm3; (15)Molar Volume: 149.143 cm3; (16)Polarizability: 22.821×10-24cm3; (17)Surface Tension: 55.05 dyne/cm; (18)Density: 1.924 g/cm3; (19)Flash Point: 166.998 °C; (20)Enthalpy of Vaporization: 57.377 kJ/mol; (21)Boiling Point: 352.519 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2c1ccccc1c(Br)nc2
(2)Std. InChI: InChI=1S/C9H5Br2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
(3)Std. InChIKey: KXAHDPKQOFASEB-UHFFFAOYSA-N
