Name: 5-BROMO-1-CHLOROISOQUINOLINE
SKU: 34551-41-2

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Basic Information

Molecular Structure:
CAS No.:	34551-41-2
Name:	5-BROMO-1-CHLOROISOQUINOLINE
Article Data:	12

Formula:	C₉H₅BrClN
Molecular Weight:	242.502
Synonyms:	1-Chloro-5-bromoisoquinoline;
EINECS:	-0
Density:	1.673 g/cm³
Boiling Point:	349.5 °C at 760 mmHg
Flash Point:	165.2 °C
PSA:	12.89000
LogP:	3.65070

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Specification

The Isoquinoline,5-bromo-1-chloro- is an organic compound with the formula C₉H₅BrClN. The systematic name of this chemical is 5-bromo-1-chloroisoquinoline. With the CAS registry number 34551-41-2, it is also named as 1-Chloro-5-bromoisoquinoline. The product's category is isoquinoline. In addition, the molecular weight is 242.4997.

The other characteristics of Isoquinoline,5-bromo-1-chloro- can be summarized as: (1)ACD/LogP: 3.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.4; (4)ACD/LogD (pH 7.4): 3.4; (5)ACD/BCF (pH 5.5): 225.81; (6)ACD/BCF (pH 7.4): 225.82; (7)ACD/KOC (pH 5.5): 1684.29; (8)ACD/KOC (pH 7.4): 1684.35; (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: 1.68; (14)Molar Refractivity: 54.77 cm³; (15)Molar Volume: 144.9 cm³; (16)Polarizability: 21.71×10^-24 cm³; (17)Surface Tension: 53.3 dyne/cm; (18)Density: 1.673 g/cm³; (19)Flash Point: 165.2 °C; (20)Enthalpy of Vaporization: 57.05 kJ/mol; (21)Boiling Point: 349.5 °C at 760 mmHg; (22)Vapour Pressure: 9.45E-05 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:Brc2cccc1c2ccnc1Cl
2. InChI:InChI=1/C9H5BrClN/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-5H
3. InChIKey:XUWFLTLTPVIRCV-UHFFFAOYAV
4. Std. InChI:InChI=1S/C9H5BrClN/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-5H
5. Std. InChIKey:XUWFLTLTPVIRCV-UHFFFAOYSA-N