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| CAS No.: | 31777-46-5 |
|---|---|
| Name: | Cinnolin-3(2H)-one |
| Molecular Structure: | |
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| Formula: | C8H6N2O |
| Molecular Weight: | 146.148 |
| Synonyms: | 3-Cinnolinol;NSC 35117; |
| Density: | 1.31 g/cm3 |
| Melting Point: | 201-203 °C |
| Boiling Point: | 205.4 °C at 760 mmHg |
| Flash Point: | 78 °C |
| PSA: | 45.75000 |
| LogP: | 0.92310 |
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Specification
The cas register number of 2H-Cinnolin-3-one is 31777-46-5. It also can be called as 3(2H)-Cinnolinone and the IUPAC Name about this chemical is 2H-cinnolin-3-one.
Physical properties about 2H-Cinnolin-3-one are: (1)ACD/LogP: 0.68; (2)ACD/LogD (pH 5.5): -0.78; (3)ACD/LogD (pH 7.4): -0.85; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.19; (7)ACD/KOC (pH 7.4): 2.75; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Polar Surface Area: 32.67Å2; (11)Index of Refraction: 1.666; (12)Molar Refractivity: 41.27 cm3; (13)Molar Volume: 110.8 cm3; (14)Polarizability: 16.36x10-24cm3; (15)Surface Tension: 52.7 dyne/cm; (16)Enthalpy of Vaporization: 45.97 kJ/mol; (17)Boiling Point: 205.4 °C at 760 mmHg; (18)Vapour Pressure: 0.175 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C=C2\C(=N/N1)\C=C/C=C2
(2)InChI: InChI=1/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)
(3)InChIKey: CXUGAWWYKSOLEL-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)
(5)Std. InChIKey: CXUGAWWYKSOLEL-UHFFFAOYSA-N