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3,5-Dinitrobenzoic Acid

CAT: 1596-AR-M03108-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M03108-02Size:25 Units
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CAS Number
99-34-3
Molecular Formula
C7H4N2O6
Molecular Weight
212.12

Chemical Information

3,5-Dinitrobenzoic acid

3,5-dinitrobenzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a member of benzoic acids and a C-nitro compound.

CAS Number99-34-3
PubChem CID7433
IUPAC Name3,5-dinitrobenzoic acid
Molecular FormulaC7H4N2O6
Molecular Weight212.12
XLogP1.5
Topological Polar Surface Area129
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity271
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChIKey
VYWYYJYRVSBHJQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dinitrobenzoic acid
CAS: 99-34-3
CID: 7433
Formula: C7H4N2O6
MW: 212.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.12
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass212.00693585
Monoisotopic Mass212.00693585
Topological Polar Surface Area129 Ų
Heavy Atom Count15
Formal Charge0
Complexity271
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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