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Binapacryl

CAT: 0926-AAA48531-03Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA48531-03Size:500 mg
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CAS Number
485-31-4
Smiles
CCC (C) C1=C (C (=CC (=C1) [N+] (=O) [O-]) [N+] (=O) [O-]) OC (=O) C=C (C) C
Molecular Formula
C15H18N2O6
Molecular Weight
322.31 g/mol
Controlled
No

Chemical Information

Binapacryl

2-sec-butyl-4,6-dinitrophenyl 3-methylbut-2-enoate is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It is functionally related to a dinoseb.

CAS Number485-31-4
PubChem CID10234
IUPAC Name(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate
Molecular FormulaC15H18N2O6
Molecular Weight322.31
XLogP4.6
Topological Polar Surface Area118
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity489
SMILES
CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C
InChI
InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3
InChIKey
ZRDUSMYWDRPZRM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Binapacryl
CAS: 485-31-4
CID: 10234
Formula: C15H18N2O6
MW: 322.31
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.31
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass322.11648630
Monoisotopic Mass322.11648630
Topological Polar Surface Area118 Ų
Heavy Atom Count23
Formal Charge0
Complexity489
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
CS-AZ-00081Binapacryl

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