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189956-45-4

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Basic Information
CAS No.: 189956-45-4
Name: 4-N[2(4-HYDROXYPYRIMIDINYL)]AMINOBENZONITRILE
Article Data: 8
Molecular Structure:
Molecular Structure of 189956-45-4 (4-N[2(4-HYDROXYPYRIMIDINYL)]AMINOBENZONITRILE)
Formula: C11H8N4O
Molecular Weight: 212.211
Synonyms: Benzonitrile,4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]-;4-[(4-Hydroxypyrimidin-2-yl)amino]benzonitrile;4-[(4-Oxo-1,4-dihydropyrimidin-2-yl)amino]benzonitrile;
Density: 1.31 g/cm3
Boiling Point: 399.7 °C at 760mmHg
Flash Point: 195.6 °C
PSA: 81.83000
LogP: 1.87048
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Chemistry

Molecule structure of 4-[(4-Hydroxy-2-pyrimidinyl)amino]benzonitrile (CAS NO.189956-45-4):

IUPAC Name: 4-[(6-Oxo-1H-pyrimidin-2-yl)amino]benzonitrile 
Molecular Weight: 212.20742 g/mol
Molecular Formula: C11H8N4O 
Density: 1.319 g/cm3
Boiling Point: 399.7 °C at 760 mmHg 
Flash Point: 195.6 °C
Index of Refraction: 1.67
Molar Refractivity: 60.069 cm3
Molar Volume: 160.876 cm3
Surface Tension: 56.763 dyne/cm  
Enthalpy of Vaporization: 65.05 kJ/mol
Vapour Pressure: 1.34E-06 mmHg at 25 °C
XLogP3-AA: 0.4
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 2
Tautomer Count: 9
Exact Mass: 212.069811
MonoIsotopic Mass: 212.069811
Topological Polar Surface Area: 77.3
Heavy Atom Count: 16
Canonical SMILES: C1=CC(=CC=C1C#N)NC2=NC=CC(=O)N2
InChI: InChI=1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16)
InChIKey: BBNOJNASJQRRSH-UHFFFAOYSA-N
Product Categories of 4-[(4-Hydroxy-2-pyrimidinyl)amino]benzonitrile (CAS NO.189956-45-4): pharmacetical

Specification

 4-[(4-Hydroxy-2-pyrimidinyl)amino]benzonitrile (CAS NO.189956-45-4) is also named as 4-[(4-Hydroxypyrimidin-2-yl)amino]benzonitrile ; 4-[(4-Oxo-1,4-dihydropyrimidin-2-yl)amino]benzonitrile ; Benzonitrile, 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]- .