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2-Methyl-3,5-dinitroaniline

CAT: 0572-TRC-M305198-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M305198-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
35572-78-2
Synonyms
2-Amino-4,6-dinitrotoluene (3,5-Dinitro-2-methylaniline)
Hazard Statement
Harmful if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cc1c(N)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
Molecular Formula
C7 H7 N3 O4
Molecular Weight
197.15
InChI
InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
Additionnal Information
IUPAC name: 2-methyl-3,5-dinitroaniline
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Amino-4,6-Dinitrotoluene

2-amino-4,6-dinitrotoluene is an amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group. It has a role as an explosive and a fungal xenobiotic metabolite.

CAS Number35572-78-2
PubChem CID37182
IUPAC Name2-methyl-3,5-dinitroaniline
Molecular FormulaC7H7N3O4
Molecular Weight197.15
XLogP1.1
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity246
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N
InChI
InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
InChIKey
IEEJAAUSLQCGJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Amino-4,6-Dinitrotoluene
CAS: 35572-78-2
CID: 37182
Formula: C7H7N3O4
MW: 197.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.15
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass197.04365571
Monoisotopic Mass197.04365571
Topological Polar Surface Area118 Ų
Heavy Atom Count14
Formal Charge0
Complexity246
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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