Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
3-Oxo-3-(3-pyridinyl)propanenitrile |
EINECS | N/A |
CAS No. | 30510-18-0 | Density | 1.178 g/cm3 |
PSA | 53.75000 | LogP | 1.17798 |
Solubility | N/A | Melting Point |
79-81°C |
Formula | C8H6N2O | Boiling Point | 344.254 °C at 760 mmHg |
Molecular Weight | 146.148 | Flash Point | 161.999 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
3-Pyridinepropionitrile,b-oxo- (7CI,8CI);3-Oxo-3-(pyridin-3-yl)propionitrile;β-Oxo-3-pyridinepropanenitrile; |
Article Data | 17 |
The 3-Pyridinepropanenitrile,b-oxo-, with the CAS registry number 30510-18-0, is also known as 3-Oxo-3-(3-pyridinyl)propanenitrile. It belongs to the product category of Pyridines. This chemical's molecular formula is C8H6N2O and molecular weight is 146.15. What's more, its systematic name is 3-Oxo-3-(pyridin-3-yl)propanenitrile.
Physical properties of 3-Pyridinepropanenitrile,b-oxo- are: (1)ACD/LogP: -0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 16; (6)ACD/KOC (pH 7.4): 2; (7)#H bond acceptors: 3; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 53.75 Å2; (11)Index of Refraction: 1.54; (12)Molar Refractivity: 38.918 cm3; (13)Molar Volume: 124.077 cm3; (14)Polarizability: 15.428×10-24 cm3; (15)Surface Tension: 52.938 dyne/cm; (16)Density: 1.178 g/cm3; (17)Flash Point: 161.999 °C; (18)Enthalpy of Vaporization: 58.82 kJ/mol; (19)Boiling Point: 344.254 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CN=C1)C(=O)CC#N
(2)InChI: InChI=1S/C8H6N2O/c9-4-3-8(11)7-2-1-5-10-6-7/h1-2,5-6H,3H2
(3)InChIKey: MDNYQXMCDAKSIW-UHFFFAOYSA-N