EINECS207-900-4 MOL File500-22-1.mol Chemical Properties Melting point8°C Boiling point78-81 °C/10 mmHg (lit.) Density1.141 g/mL at 20 °C (lit.) vapor pressure0.3 hPa (20 °C) refractive indexn20/D1.549(lit.) Flash point140 °F ...
3-Pyridinecarboxaldehyde, 6-(tetrahydro-1,4-oxazepin-4(5H)-yl)- | 1531957-21-7 - chemical and physical properties, structure, melting point, boiling point, density, molecular formula, molecular weight, uses, prices, suppliers, and toxicity/safety/hazards
Provied information about 3-PYRIDINECARBOXALDEHYDE, 2-CHLORO-5-(TRIFLUOROMETHYL)-(Molecular Formula: C7H3ClF3NO, CAS Registry Number:934279-60-4 ) ,Boiling Point,Melting Point,Flash Point,Density, Molecular Structure,Risk Codes,Synthesis Route at guidec
2-,3- and 4-PyridinecarboxaldehydeRotamerMatrix-isolation infrared spectroscopyUV photo-excitationEnergeticsDensity-functional theory calculationThree structural isomers of pyridinecarboxaldehydes (2-, 3- and 4-pyridinecarboxaldehyde) have been investigated in detail with matrix-isolation infrared spectroscopy ...
(13)Molar Refractivity: 38.787 cm3; (14)Molar Volume: 110.508 cm3; (15)Surface Tension: 52.157 dyne/cm; (16)Density: 1.683 g/cm3; (17)Flash Point: 88.661 °C; (18)Enthalpy of Vaporization: 45.946 kJ/mol; (19)Boiling Point: 222.989 °C at 760 mmHg; (20)Vapour Pressure: 0.099 mmHg...
The optimised molecular structures, vibrational frequencies and corresponding vibrational assignments of the cis and trans conformers of 2-, 3- and 4-pyridine carboxaldehydes have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-311++G(d, p)...
Sağlam A., Ucun F., Guclu V., 2007. Molecular structures and vibrational frequencies of 2-, 3- and 4- pyridine carboxaldehydes by ab initio Hartree-Fock and density functional theory calculations, Spectrochimica Acta Part A, 67(2): 465-471....
Vibrational wavenumberDensity functional theoryMP2The optimized molecular structures, vibrational wavenumbers and corresponding vibrational assignments of the syn and anti conformers of 2-, 3- and 4-pyridine carboxaldehydes and their sulfur...doi:10.1007/s10953-016-0499-1Abdallah, Hassan H...
The stabilities of the tautomeric forms have been approached using density functional calculations (B3LYP/6-31G**) in the gas phase. In all cases the neutral hydroxy/imino with E configuration is more stable than the oxo/enamino form (by 22 kJ mol 1) and significantly more stable than the...
CAS1300034-66-5 MFC9H11NO3 MW181.19 EINECS MOL File1300034-66-5.mol Chemical Properties Boiling point278.7±40.0 °C(Predicted) Density1.153±0.06 g/cm3(Predicted) pka3.13±0.20(Predicted) 3-Pyridinecarboxaldehyde, 4-(dimethoxymethyl)- Supplier...