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3,4-DICYANOTHIOPHENE,

3,4-DICYANOTHIOPHENE, structure

CAS No:
18853-32-2
Formula:
C6H2N2S
Chemical Name:
3,4-DICYANOTHIOPHENE,
Synonyms:
3,4-Dicyanothiophene;thiophene-3,4-dicarbonitrile;3,4-Thiophenedicarbonitrile;NSC149716;NSC 149716;SCHEMBL444735;3,4-DICYANO THIOPHENE;CTK0H5900;DTXSID20172213;EBD8071
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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3,4-DICYANOTHIOPHENE, Basic Attributes

Molecular Weight：

134.15848

Exact Mass：

133.993866

NSC Number：

149716

DSSTox ID：

DTXSID20172213

HScode：

2934999090

Characteristics

PSA：

75.8

XLogP3：

Density：

1.34±0.1 g/cm3(Predicted)

Melting Point：

225.5-227.5 °C

Boiling Point：

339.0±27.0 °C(Predicted)

Flash Point：

158.8±23.7 °C

Refractive Index：

1.596

3,4-DICYANOTHIOPHENE, Use and Manufacturing

Detailed synthesis of 3, 4-dicyanothiophene .[0157] A mixture of 3, 4-dibromothiophene (2.00 g, 8.3 mmol) and copper (I) cyanide (CuCN) (2.24 g, 25 mmol) in dry DMF (5 mL) was stirred under reflux for 4 hours. After cooling, the dark solution thereby formed was added to a solution of FeC13 (8.50 g) in HCl 2M (15 mL) and maintained at 70[0158] Detailed synthesis of 2, 5-diiodo-3, 4- dicyanothiophene .[0159] A solution of 3, 4-dicyanothiophene (0.40 g, 2.98 mmol) in dry THF (30 mL) under argon, was cooled at -80C and 2.2 equivalents of LDA (1.8 M in solution in THF/nheptane/ ethylbenzene) was added dropwise. After stirring this mixture for 15 min at -800C, iodine (1.66 g, 6.56 mmol) in dry THF (10 mL) was slowly added. The medium was then stirred for 20 min at -800C and allowed to warm to room temperature. The reaction was then quenched by adding50 mL of a saturated aqueous solution of NH4Cl. The mixture was extracted by CH2CI2 and the organic layer was dried over magnesium sulfate and then evaporated to dryness. The crude solid produced was then purified by chromatography on silica gel (CH2CI2) to give 2, 5-diiodo-3, 4-dicyanothiophene(862 mg, 2.23 mmol) as a pale yellow solid (75% yield) .13C-NMR (DMSO-d6) : 120.9, 112.6, 99.3.1) Synthesis of

Computed Properties

Molecular Weight:134.16
XLogP3:1
Hydrogen Bond Acceptor Count:3
Exact Mass:133.99386925
Monoisotopic Mass:133.99386925
Topological Polar Surface Area:75.8
Heavy Atom Count:9
Complexity:172
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 18853-32-2

Grade: Pharmaceutical Grade

Content: 99%

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