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1053658-49-3

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