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CAS No.: | 65558-69-2 |
---|---|
Name: | 1,3-DIIMINOBENZ[F]ISOINDOLINE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C12H9N3 |
Molecular Weight: | 195.224 |
Synonyms: | 1,3-Diiminobenz[f]isoindoline;2,3-Dihydro-1,3-diimino-1H-benz[f]isoindole; |
Density: | 1.4 g/cm3 |
Melting Point: | 240°C (dec.) (lit.) |
Boiling Point: | 410.2 °C at 760 mmHg |
Flash Point: | 201.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 59.73000 |
LogP: | 2.62200 |
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The 1H-Benz[f]isoindol-3-amine,1-imino-, with the CAS registry number 65558-69-2, is also known as 1,3-Diiminobenz (f)-isoindoline. It belongs to the product categories of Functional Materials; Naphthalonitriles (Building Blocks for Naphthalocyanines); Phthalonitriles & Naphthalonitriles. This chemical's molecular formula is C12H9N3 and molecular weight is 195.22. Its IUPAC name is called 3-iminobenzo[f]isoindol-1-amine.
Physical properties of 1H-Benz[f]isoindol-3-amine,1-imino-: (1)ACD/LogP: 1.41; (2)ACD/LogD (pH 5.5): 1.1; (3)ACD/LogD (pH 7.4): 1.54; (4)ACD/BCF (pH 5.5): 3.12; (5)ACD/BCF (pH 7.4): 8.65; (6)ACD/KOC (pH 5.5): 58.42; (7)ACD/KOC (pH 7.4): 161.99; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)Index of Refraction: 1.761; (11)Molar Refractivity: 57.08 cm3; (12)Molar Volume: 138.4 cm3; (13)Surface Tension: 61.2 dyne/cm; (14)Density: 1.4 g/cm3; (15)Flash Point: 201.9 °C; (16)Enthalpy of Vaporization: 66.25 kJ/mol; (17)Boiling Point: 410.2 °C at 760 mmHg; (18)Vapour Pressure: 6.13E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by naphthalene-2,3-dicarbonitrile. This reaction will need reagent sodium methoxide, NH3 and solvent methanol. The reaction time is 45 min. The yield is about 82%.
You can still convert the following datas into molecular structure:
(1)SMILES: [N@H]=C2\N=C(/c3cc1ccccc1cc23)N
(2)InChI: InChI=1/C12H9N3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H,(H3,13,14,15)
(3)InChIKey: JAWNWEKHDFBPSG-UHFFFAOYAG