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| CAS No.: | 613-23-0 |
|---|---|
| Name: | 1,2-Phenylenediacetonitrile |
| Molecular Structure: | |
 |
|
| Formula: | C10H8N2 |
| Molecular Weight: | 156.19 |
| Synonyms: | 1,2-Phenylenediacetonitrile;o-Phenylenediacetonitrile;Phthalic acetonitrile |
| EINECS: | 210-351-3 |
| Density: | 1.101 g/cm3 |
| Boiling Point: | 325.4 °C at 760 mmHg |
| Flash Point: | 157.7 °C |
| PSA: | 47.58000 |
| LogP: | 1.81876 |
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Specification
The 1,2-Phenylenediacetonitrile, with the CAS registry number 613-23-0, is also known as o-Phenylenediacetonitrile. This chemical's molecular formula is C10H8N2 and molecular weight is 156.19. What's more, both its IUPAC name and systematic name are the same which is called 2,2'-Benzene-1,2-diyldiacetonitrile.
Physical properties about 1,2-Phenylenediacetonitrile are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.6; (6)ACD/BCF (pH 7.4): 2.6; (7)ACD/KOC (pH 5.5): 69.01; (8)ACD/KOC (pH 7.4): 69.01; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.58 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 45.17 cm3; (15)Molar Volume: 141.8 cm3; (16)Surface Tension: 49.9 dyne/cm; (17)Density: 1.101 g/cm3; (18)Flash Point: 157.7 °C; (19)Enthalpy of Vaporization: 56.75 kJ/mol; (20)Boiling Point: 325.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000231 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccccc1CC#N
(2)InChI: InChI=1/C10H8N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-4H,5-6H2
(3)InChIKey: FWPFXBANOKKNBR-UHFFFAOYAC