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| CAS No.: | 94805-51-3 |
|---|---|
| Name: | 5-FLUORO-2,3-DIHYDRO-(1H)-INDOLE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C6H4N2O |
| Molecular Weight: | 120.111 |
| Synonyms: | 2-Hydroxyisonicotinonitrile;2-Hydroxypyridine-4-carbonitrile;4-Cyano-2-pyridinol;4-Cyano-2-pyridone; |
| Density: | 1.27 g/cm3 |
| Melting Point: | 285-288 °C |
| Boiling Point: | 332.7 °C at 760 mmHg |
| Flash Point: | 155 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 56.91000 |
| LogP: | 0.65888 |
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- Total:26 Page 1 of 1 1
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Specification
The 4-Pyridinecarbonitrile,1,2-dihydro-2-oxo- is an organic compound with the formula C6H4N2O. The systematic name of this chemical is 2-oxo-1,2-dihydropyridine-4-carbonitrile. With the CAS registry number 94805-51-3, it is also named as 5-Fluoro-2,3-dihydro-(1H)-indole. The product's categories are Nitrile; Blocks; Pyridines. In addition, the molecular weight is 120.11.
The other characteristics of 4-Pyridinecarbonitrile,1,2-dihydro-2-oxo- can be summarized as: (1)ACD/LogP: -0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.89; (4)ACD/LogD (pH 7.4): -0.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.81; (8)ACD/KOC (pH 7.4): 7.81; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 44.1 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 31.08 cm3; (15)Molar Volume: 94.4 cm3; (16)Polarizability: 12.32×10-24 cm3; (17)Surface Tension: 53 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 155 °C; (20)Enthalpy of Vaporization: 57.55 kJ/mol; (21)Boiling Point: 332.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000143 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:N#CC=1\C=C/NC(=O)C=1
2. InChI:InChI=1/C6H4N2O/c7-4-5-1-2-8-6(9)3-5/h1-3H,(H,8,9)
3. InChIKey:QCOIIYBOBZFBJE-UHFFFAOYAB
4. Std. InChI:InChI=1S/C6H4N2O/c7-4-5-1-2-8-6(9)3-5/h1-3H,(H,8,9)
5. Std. InChIKey:QCOIIYBOBZFBJE-UHFFFAOYSA-N