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85553-55-5

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Basic Information
CAS No.: 85553-55-5
Name: (3-PYRID-4-YLPHENYL)METHANOL
Molecular Structure:
Molecular Structure of 85553-55-5 ((3-PYRID-4-YLPHENYL)METHANOL)
Formula: C12H11NO
Molecular Weight: 185.225
Synonyms: 4-[3-(Hydroxymethyl)phenyl]pyridine;
Density: 1.145 g/cm3
Boiling Point: 344.7 °C at 760 mmHg
Flash Point: 162.3 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 33.12000
LogP: 2.24090
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Specification

The Benzenemethanol,3-(4-pyridinyl)-, with the CAS registry number 85553-55-5, is also known as 4-[3-(Hydroxymethyl)phenyl]pyridine. This chemical's molecular formula is C12H11NO and molecular weight is 185.22. What's more, its systematic name is called (3-Pyridin-4-ylphenyl)methanol.

Physical properties about Benzenemethanol,3-(4-pyridinyl)- are: (1) ACD/LogP: 1.41; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.22; (4) ACD/LogD (pH 7.4): 1.4; (5) ACD/BCF (pH 5.5): 4.48; (6) ACD/BCF (pH 7.4): 6.85; (7) ACD/KOC (pH 5.5): 90.09; (8) ACD/KOC (pH 7.4): 137.75; (9)#H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 22.12 Å2; (13) Index of Refraction: 1.6; (14) Molar Refractivity: 55.38 cm3; (15) Molar Volume: 161.7 cm3; (16) Surface Tension: 49.1 dyne/cm; (17) Density: 1.145 g/cm3; (18) Flash Point: 162.3 °C; (19) Enthalpy of Vaporization: 62.13 kJ/mol; (20) Boiling Point: 344.7 °C at 760 mmHg; (21) Vapour Pressure: 2.46E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OCc2cc(c1ccncc1)ccc2
(2) InChI: InChI=1/C12H11NO/c14-9-10-2-1-3-12(8-10)11-4-6-13-7-5-11/h1-8,14H,9H2
(3) InChIKey: ZORHPGKUTIFODF-UHFFFAOYAV