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85553-53-3

Basic Information
CAS No.: 85553-53-3
Name: 3-(2-PYRIDYL)BENZALDEHYDE
Article Data: 21
Molecular Structure:
Molecular Structure of 85553-53-3 (3-(2-PYRIDYL)BENZALDEHYDE)
Formula: C12H9NO
Molecular Weight: 183.21
Synonyms: 3-Pyridin-2-ylbenzaldehyde;3-(2-Pyridyl)benzaldehyde;
Density: 1.147 g/cm3
Melting Point: 163℃
Boiling Point: 345.5 °C at 760 mmHg
Flash Point: 170.7 °C
Hazard Symbols: Xn
Risk Codes: 22-36
Safety: 26
PSA: 29.96000
LogP: 2.56110
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Specification

The IUPAC name of 3-(2-Pyridinyl)benzaldehyde is 3-pyridin-2-ylbenzaldehyde. With the CAS registry number 85553-53-3, it is also named as 3-(2-Pyridyl)benzaldehyde. The product's category is Pharmaceutical Intermediates. In addition, its molecular formula is C12H9NO and its molecular weight is 183.21.

The other characteristics of 3-(2-Pyridinyl)benzaldehyde can be summarized as: (1)ACD/LogP: 2.33; (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: 29.96 Å2; (7)Index of Refraction: 1.614; (8)Molar Refractivity: 55.68 cm3; (9)Molar Volume: 159.6 cm3; (10)Polarizability: 22.07×10-24cm3; (11)Surface Tension: 47.8 dyne/cm; (12)Density: 1.147 g/cm3; (13)Flash Point: 170.7 °C; (14)Enthalpy of Vaporization: 58.96 kJ/mol; (15)Boiling Point: 345.5 °C at 760 mmHg; (16)Vapour Pressure: 6.13E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=Cc2cc(c1ncccc1)ccc2
(2)InChI: InChI=1/C12H9NO/c14-9-10-4-3-5-11(8-10)12-6-1-2-7-13-12/h1-9H
(3)InChIKey: SAPNGHSAYQXRPG-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C12H9NO/c14-9-10-4-3-5-11(8-10)12-6-1-2-7-13-12/h1-9H
(5)Std. InChIKey: SAPNGHSAYQXRPG-UHFFFAOYSA-N