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Cas Database |
| Name |
Propyl 4-pyridyl ketone |
EINECS | N/A |
| CAS No. | 1701-71-9 | Density | 1.013g/cm3 |
| PSA | 29.96000 | LogP | 2.06440 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H11 N O | Boiling Point | 246.9°C at 760 mmHg |
| Molecular Weight | 149.192 | Flash Point | 109.4°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | A poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1-Butanone,1-(4-pyridyl)- (6CI,7CI,8CI); 1-(4-Pyridyl)-1-butanone; 4-Pyridyl propyl ketone |
Article Data | 15 |
Propyl 4-pyridyl ketone Chemical Properties
Molecule structure of Propyl 4-pyridyl ketone (CAS NO.1701-71-9):
IUPAC Name: 1-Pyridin-4-ylbutan-1-one
Molecular Weight: 149.18974 g/mol
Molecular Formula: C9H11NO
Density: 1.013 g/cm3
Boiling Point: 246.9 °C at 760 mmHg
Flash Point: 109.4 °C
Index of Refraction: 1.504
Molar Refractivity: 43.63 cm3
Molar Volume: 147.2 cm3
Polarizability: 17.29×10-24 cm3
Surface Tension: 38.2 dyne/cm
Enthalpy of Vaporization: 48.4 kJ/mol
Vapour Pressure: 0.0265 mmHg at 25 °C
XLogP3: 1.1
H-Bond Acceptor: 2
Rotatable Bond Count: 3
Tautomer Count: 2
Exact Mass: 149.084064
MonoIsotopic Mass: 149.084064
Topological Polar Surface Area: 30
Heavy Atom Count: 11
Complexity: 128
Canonical SMILES: CCCC(=O)C1=CC=NC=C1
InChI: InChI=1S/C9H11NO/c1-2-3-9(11)8-4-6-10-7-5-8/h4-7H,2-3H2,1H3
InChIKey of Propyl 4-pyridyl ketone (CAS NO.1701-71-9): FHHKAXDNIISDHM-UHFFFAOYSA-N
Propyl 4-pyridyl ketone Toxicity Data With Reference
| 1. | ipr-mus LD50:270 mg/kg | JMCMAR Journal of Medicinal Chemistry. 14 (1971),551. |
Propyl 4-pyridyl ketone Safety Profile
A poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
Propyl 4-pyridyl ketone Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Propyl 4-pyridyl ketone Specification
Propyl 4-pyridyl ketone (CAS NO.1701-71-9) is also named as 1-(4-Pyridyl)-1-butanone ; 4-Butyrylpyridine ; 5-21-07-00437 (Beilstein Handbook Reference) ; BRN 0117155 ; Ketone, propyl 4-pyridyl ; Pyridine, 4-butyryl- ; 1-Butanone, 1-(4-pyridyl)- .
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