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CAS No.: | 34784-06-0 |
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Name: | 7-Chloroisoquinoline |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C9H6ClN |
Molecular Weight: | 163.60 |
Synonyms: | Isoquinoline, 7-chloro-; |
EINECS: | -0 |
Density: | 1.271 g/cm3 |
Melting Point: | 44-45 °C |
Boiling Point: | 289.5 °C at 760 mmHg |
Flash Point: | 156.4 °C |
PSA: | 12.89000 |
LogP: | 2.88820 |
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The 7-Chloroisoquinoline, with the CAS registry number 34784-06-0, is also known as Isoquinoline, 7-chloro-. This chemical's molecular formula is C9H6ClN and molecular weight is 163.6. Its IUPAC name is called 7-chloroisoquinoline.
Physical properties of 7-Chloroisoquinoline: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 45.25; (6)ACD/BCF (pH 7.4): 51.13; (7)ACD/KOC (pH 5.5): 514.48; (8)ACD/KOC (pH 7.4): 581.42; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.652; (13)Molar Refractivity: 47.08 cm3; (14)Molar Volume: 128.7 cm3; (15)Surface Tension: 49.3 dyne/cm; (16)Density: 1.27 g/cm3; (17)Flash Point: 156.4 °C; (18)Enthalpy of Vaporization: 50.76 kJ/mol; (19)Boiling Point: 289.5 °C at 760 mmHg; (20)Vapour Pressure: 0.00382 mmHg at 25°C.
Uses of 7-Chloroisoquinoline: it can be used to produce 7-phenyl-isoquinoline at ambient temperature. This reaction will need solvent tetrahydrofuran with reaction time of 16 hours hours. The yield is about 69%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC2=C1C=CN=C2)Cl
(2)InChI: InChI=1S/C9H6ClN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H
(3)InChIKey: PIOJSCVWTGEZLN-UHFFFAOYSA-N