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3,4-Dimethyl-2,6-dinitroaniline

CAT: 0572-TRC-D476446-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D476446-250MGSize:250 mg
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CAS Number
40318-31-8
Synonyms
3,4-Dimethyl-2,6-dinitrobenzenamine; 2,6-Nitro-3,4-xylidine
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CC1=C(C)C([N+]([O-])=O)=C(N)C([N+]([O-])=O)=C1
Molecular Formula
C8H9N3O4
Molecular Weight
211.17
InChI
InChI=1S/C8H9N3O4/c1-4-3-6(10(12)13)7(9)8(5(4)2)11(14)15/h3H,9H2,1-2H3
Additionnal Information
IUPAC name: 3,4-dimethyl-2,6-dinitroaniline
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3,4-Dimethyl-2,6-dinitroaniline
CAS Number40318-31-8
PubChem CID12767673
IUPAC Name3,4-dimethyl-2,6-dinitroaniline
Molecular FormulaC8H9N3O4
Molecular Weight211.17
XLogP2.7
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count15
Formal Charge0
Complexity272
SMILES
CC1=CC(=C(C(=C1C)[N+](=O)[O-])N)[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O4/c1-4-3-6(10(12)13)7(9)8(5(4)2)11(14)15/h3H,9H2,1-2H3
InChIKey
MHTNLJYRURGLAC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dimethyl-2,6-dinitroaniline
CAS: 40318-31-8
CID: 12767673
Formula: C8H9N3O4
MW: 211.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight211.17
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass211.05930578
Monoisotopic Mass211.05930578
Topological Polar Surface Area118 Ų
Heavy Atom Count15
Formal Charge0
Complexity272
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
QBA31831-013,4-Dimethyl-2,6-dinitroaniline
sc-2765653,6-Dimethyl-2,4-dinitroaniline
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OR22128-012-Bromo-4,6-dinitroaniline
B20610-016-Bromo-2,4-dinitroaniline
5388-62-54-CHLORO-2,6-DINITROANILINE
PC1026153-014-Fluoro-2,6-dinitroaniline
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