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5334-59-8

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Basic Information
CAS No.: 5334-59-8
Name: 4-CHLORO-1-(4-CHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE
Article Data: 5
Molecular Structure:
Molecular Structure of 5334-59-8 (4-CHLORO-1-(4-CHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE)
Formula: C11H6Cl2N4
Molecular Weight: 265.101
Synonyms: 1H-Pyrazolo[3,4-d]pyrimidine,4-chloro-1-(p-chlorophenyl)- (6CI,7CI,8CI);4-Chloro-1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine;NSC 1442;
Density: 1.58 g/cm3
Boiling Point: 349.3 °C at 760 mmHg
Flash Point: 165.1 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 43.60000
LogP: 3.12230
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Specification

The 1H-Pyrazolo[3, 4-d]pyrimidine, 4-chloro-1-(4-chlorophenyl)-, with the CAS registry number 5334-59-8, is also known as 4-Chloro-1-(4-chloro-phenyl)-1H-pyrazolo[3, 4-d]pyrimidine. This chemical's molecular formula is C11H6Cl2N4 and molecular weight is 265.1. What's more, its IUPAC name is 4-Chloro-1-(4-chlorophenyl)pyrazolo[3, 4-d]pyrimidine.

Physical properties about 1H-Pyrazolo[3, 4-d]pyrimidine, 4-chloro-1-(4-chlorophenyl)- are: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 43.6 Å2; (7)Index of Refraction: 1.743; (8)Molar Refractivity: 67.91 cm3; (9)Molar Volume: 167.7 cm3; (10)Polarizability: 26.92×10-24 cm3; (11)Surface Tension: 59.4 dyne/cm; (12)Density: 1.58 g/cm3; (13)Flash Point: 165.1 °C; (14)Enthalpy of Vaporization: 59.38 kJ/mol; (15)Boiling Point: 349.3 °C at 760 mmHg; (16)Vapour Pressure: 4.73E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1)n3ncc2c3ncnc2Cl
(2) InChI: InChI=1/C11H6Cl2N4/c12-7-1-3-8(4-2-7)17-11-9(5-16-17)10(13)14-6-15-11/h1-6H
(3) InChIKey: PVDCVYNCXXQMPX-UHFFFAOYAG