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71096-80-5

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Basic Information
CAS No.: 71096-80-5
Name: 6-Benzyladenine
Molecular Structure:
Molecular Structure of 71096-80-5 (6-Benzyladenine)
Formula: C12H13NO
Molecular Weight: 187.2377
Synonyms: Aniline,4-dihydro-2H-pyran-2-ylmethylene)-,dimer;
Density: 1.04g/cm3
Melting Point: 234-235oC
Boiling Point: 320.7 °C at 760 mmHg
Flash Point: 121 °C
PSA: 21.59000
LogP: 3.08160
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Specification

The 1-(3,4-Dihydro-2H-pyran-2-yl)-N-phenyl-methanimine, with CAS registry number 71096-80-5, has the systematic name of N-[(E)-3,4-dihydro-2H-pyran-2-ylmethylidene]aniline. And the chemical formula of this chemical is C12H13NO. Its molecular weight is 187.2377.

Physical properties of 1-(3,4-Dihydro-2H-pyran-2-yl)-N-phenyl-methanimine: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 21.59 Å2; (7)Index of Refraction: 1.548; (8)Molar Refractivity: 57.19 cm3; (9)Molar Volume: 179.9 cm3; (10)Polarizability: 22.67×10-24cm3; (11)Surface Tension: 38.1 dyne/cm; (12)Density: 1.04 g/cm3; (13)Flash Point: 121 °C; (14)Enthalpy of Vaporization: 54.01 kJ/mol; (15)Boiling Point: 320.7 °C at 760 mmHg; (16)Vapour Pressure: 0.000584 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N(/c1ccccc1)=C\C2O\C=C/CC2
(2)InChI: InChI=1/C12H13NO/c1-2-6-11(7-3-1)13-10-12-8-4-5-9-14-12/h1-3,5-7,9-10,12H,4,8H2/b13-10+
(3)InChIKey: XOCGKHPYQPFRCX-JLHYYAGUBQ
(4)Std. InChI: InChI=1S/C12H13NO/c1-2-6-11(7-3-1)13-10-12-8-4-5-9-14-12/h1-3,5-7,9-10,12H,4,8H2/b13-10+
(5)Std. InChIKey: XOCGKHPYQPFRCX-JLHYYAGUSA-N