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3,5-Dinitro-p-toluic acid

CAT: 0931-T20397-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T20397-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16533-71-4
Target
Others
Related Pathways
Others
Bioactivity
3,5-Dinitro-p-toluic acid is a compound that is used in carbonylative lactamization.
Smiles
Cc1c(cc(cc1[N+]([O-])=O)C(O)=O)[N+]([O-])=O
Molecular Formula
C8H6N2O6
Molecular Weight
226.14
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3,5-Dinitro-p-toluic acid
CAS Number16533-71-4
PubChem CID85477
IUPAC Name4-methyl-3,5-dinitrobenzoic acid
Molecular FormulaC8H6N2O6
Molecular Weight226.14
XLogP1.3
Topological Polar Surface Area129
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count16
Formal Charge0
Complexity295
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey
LZWWZQXBKVZKIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dinitro-p-toluic acid
CAS: 16533-71-4
CID: 85477
Formula: C8H6N2O6
MW: 226.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.14
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass226.02258592
Monoisotopic Mass226.02258592
Topological Polar Surface Area129 Ų
Heavy Atom Count16
Formal Charge0
Complexity295
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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