1,2-Benzenedicarbonitrile,4,5-diamino-
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1,2-Benzenedicarbonitrile,4,5-diamino-
structure -
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CAS No:
129365-93-1
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Formula:
C8H6N4
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Chemical Name:
1,2-Benzenedicarbonitrile,4,5-diamino-
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Synonyms:
1,2-Benzenedicarbonitrile,4,5-diamino-;4,5-Diamino-1,2-benzenedicarbonitrile;1,2-diaMino-4,5-dinitrilebenzene;1,2-Diaminobenzene-4,5-dicarbonitrile;4,5-Diaminobenzene-1,2-dicarbonitrile
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CAS No:
1,2-Benzenedicarbonitrile,4,5-diamino- Basic Attributes
158.164
158.059250
DTXSID00350279
2926909090
Safety Information
Ⅲ
6.1
3439
20/21-25-36/37/38
26-36/37-45
T
P261-P280-P301 + P310-P305 + P351 + P338
H301-H312 + H332-H315-H319-H335
|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,2-Benzenedicarbonitrile,4,5-diamino- Use and Manufacturing
2-Diamino-4, 5-dicyanobenzene (3). A 50 mL round-bottom flask was charged with 2 (6.94 g, 19.3 mmol), and CuCN (6.91 g, 77.2 mmol, 4 eq), and a magnetic stirring bar. The vessel was capped with a septum and flushed with Ar for 10 min, and NMP (20 mL) was added. The vessel was heated to 120° C. for 3 h, then diluted with DMF (20 mL) and added to a hot aqueous solution of EDTA (88 g, 232 mmol, in 500 mL HGeneral Procedure: In a 100 ml round bottom flask, 1, 3-dicarbonyl compound (1 mmol), hydrazine/hydrazide/diamine(1 mmol) were added in pure water and stirred at r.t. To the reaction mixture, Zn[(L)proline]2 was added. The progress of reaction mixture was monitored by TLC. After completion of reaction the product was extracted using ethylacetate (in case of liquid product) and dried over anhydrous sodium sulphate. Solvent was evaporated under reduced pressure. Otherwise filtered as it is. Water extract was further used for consecutive runs. Obtained products were further purified by column chromatography using hexane:ethylacetate (70:30) as an eluent. Compounds were characterized by spectral data.
Computed Properties
Molecular Weight:158.16
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Exact Mass:158.059246208
Monoisotopic Mass:158.059246208
Topological Polar Surface Area:99.6
Heavy Atom Count:12
Complexity:227
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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