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34551-41-2

Basic Information
CAS No.: 34551-41-2
Name: Isoquinoline,5-bromo-1-chloro-
Article Data: 12
Cas Database
Molecular Structure:
Molecular Structure of 34551-41-2 (Isoquinoline,5-bromo-1-chloro-)
Formula: C9H5BrClN
Molecular Weight: 242.502
Synonyms: 1-Chloro-5-bromoisoquinoline;
EINECS: -0
Density: 1.673 g/cm3
Melting Point: N/A
Boiling Point: 349.5 °C at 760 mmHg
Flash Point: 165.2 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
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