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447399-94-2

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Basic Information
CAS No.: 447399-94-2
Name: [4-(2,2':6',2''-TERPYRIDIN-4'-YL)PHENYL]METHANOL
Article Data: 4
Molecular Structure:
Molecular Structure of 447399-94-2 ([4-(2,2':6',2''-TERPYRIDIN-4'-YL)PHENYL]METHANOL)
Formula: C22H17N3O
Molecular Weight: 339.396
Synonyms: 4'-(4-Hydroxymethylphenyl)-2,2':6',2''-terpyridine;[4-(2,2':6',2''-Terpyridin-4'-yl)phenyl]methanol;
Density: 1.217 g/cm3
Boiling Point: 535.9 °C at 760 mmHg
Flash Point: 277.9 °C
PSA: 58.90000
LogP: 4.36490
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  • [4-(2,2':6',2''-TERPYRIDIN-4'-YL)PHENYL]METHANOL

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    [4-(2,2':6',2''-TERPYRIDIN-4'-YL)PHENYL]METHANOL

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Specification

The Benzenemethanol,4-[2,2':6',2''-terpyridin]-4'-yl-, with the CAS registry number 447399-94-2, is also known as 4'-(4-Hydroxymethylphenyl)-2,2':6',2''-terpyridine. This chemical's molecular formula is C22H17N3O and molecular weight is 339.39. What's more, its systematic name is [4-(2,2':6',2''-Terpyridin-4'-yl)phenyl]methanol. 

Physical properties of Benzenemethanol,4-[2,2':6',2''-terpyridin]-4'-yl- are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.38; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 58.9 Å2; (9)Index of Refraction: 1.642; (10)Molar Refractivity: 100.75 cm3; (11)Molar Volume: 278.7 cm3; (12)Polarizability: 39.94×10-24cm3; (13)Surface Tension: 56.2 dyne/cm; (14)Density: 1.217 g/cm3; (15)Flash Point: 277.9 °C; (16)Enthalpy of Vaporization: 85.52 kJ/mol; (17)Boiling Point: 535.9 °C at 760 mmHg; (18)Vapour Pressure: 2.56E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccnc(c1)c2cc(cc(n2)c3ccccn3)c4ccc(cc4)CO
(2)InChI: InChI=1S/C22H17N3O/c26-15-16-7-9-17(10-8-16)18-13-21(19-5-1-3-11-23-19)25-22(14-18)20-6-2-4-12-24-20/h1-14,26H,15H2
(3)InChIKey: AHJRDAJMQPRPKC-UHFFFAOYSA-N