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1,3,6-Trichloroisoquinoline

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Name

1,3,6-Trichloroisoquinoline

EINECS N/A
CAS No. 1053658-49-3 Density 1.523 g/cm3
PSA 12.89000 LogP 4.19500
Solubility N/A Melting Point 125-129 °C
Formula C9H4Cl3N Boiling Point 362.6 °C at 760 mmHg
Molecular Weight 232.49 Flash Point 204.5 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-45 Risk Codes 25-37/38-41
Molecular Structure Molecular Structure of 1053658-49-3 (1,3,6-Trichloroisoquinoline) Hazard Symbols T
Synonyms

Isoquinoline, 1,3,6-trichloro-;

 

1,3,6-Trichloroisoquinoline Specification

The 1,3,6-Trichloroisoquinoline, with the CAS registry number 1053658-49-3, is also known as Isoquinoline, 1,3,6-trichloro-. This chemical's molecular formula is C9H4Cl3N and molecular weight is 232.49. What's more, its systematic name is 1,3,6-Trichloroisoquinoline. 

Physical properties of 1,3,6-Trichloroisoquinoline are: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.81; (4)ACD/LogD (pH 7.4): 3.81; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 12.89 Å2; (9)Index of Refraction: 1.667; (10)Molar Refractivity: 56.87 cm3; (11)Molar Volume: 152.6 cm3; (12)Polarizability: 22.54×10-24cm3; (13)Surface Tension: 53.5 dyne/cm; (14)Density: 1.523 g/cm3; (15)Flash Point: 204.5 °C; (16)Enthalpy of Vaporization: 58.46 kJ/mol; (17)Boiling Point: 362.6 °C at 760 mmHg; (18)Vapour Pressure: 3.99E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1Cl)cc(nc2Cl)Cl
(2)InChI: InChI=1S/C9H4Cl3N/c10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h1-4H
(3)InChIKey: IQEHNPFLYOSKCB-UHFFFAOYSA-N

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