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3,6-Dibutylphthalonitrile

3,6-Dibutylphthalonitrile

Name: 3,6-Dibutylphthalonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

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Molecular Formula:

C16H20N2

Molecular Weight:

240.34

CAS Number:

125773-93-5

Catalog Number:

125773-93-5

Product Information

Molecular Formula:

C16H20N2

Molecular Weight:

240.34

IUPAC Name

3,6-dibutylbenzene-1,2-dicarbonitrile

Canonical SMILES

CCCCC1=C(C(=C(C=C1)CCCC)C#N)C#N

InChI

InChI=1S/C16H20N2/c1-3-5-7-13-9-10-14(8-6-4-2)16(12-18)15(13)11-17/h9-10H,3-8H2,1-2H3

InChI Key

BHHMTFUALHTLPY-UHFFFAOYSA-N

Purity

97%

Computed Properties

XLogP3

5.1

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

240.162648646

Monoisotopic Mass

240.162648646

Topological Polar Surface Area

47.6

Heavy Atom Count

Formal Charge

Complexity

296

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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3,6-Dibutylphthalonitrile

Product Information

Computed Properties

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