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4-Nitro-2-phenoxyaniline

CAT: 0572-TRC-N496975-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N496975-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5422-92-4
Synonyms
4-Nitro-2-phenoxyaniline; Nimesulide Imp. D (EP); Nimesulide Impurity D
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]
Molecular Formula
C12 H10 N2 O3
Molecular Weight
230.22
InChI
InChI=1S/C12H10N2O3/c13-11-7-6-9(14(15)16)8-12(11)17-10-4-2-1-3-5-10/h1-8H,13H2
Additionnal Information
IUPAC name: 4-nitro-2-phenoxyaniline
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Nitro-2-phenoxyaniline
CAS Number5422-92-4
PubChem CID223329
IUPAC Name4-nitro-2-phenoxyaniline
Molecular FormulaC12H10N2O3
Molecular Weight230.22
XLogP3
Topological Polar Surface Area81.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity261
SMILES
C1=CC=C(C=C1)OC2=C(C=CC(=C2)[N+](=O)[O-])N
InChI
InChI=1S/C12H10N2O3/c13-11-7-6-9(14(15)16)8-12(11)17-10-4-2-1-3-5-10/h1-8H,13H2
InChIKey
CGQKBVHAWXBMCL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitro-2-phenoxyaniline
CAS: 5422-92-4
CID: 223329
Formula: C12H10N2O3
MW: 230.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight230.22
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass230.06914219
Monoisotopic Mass230.06914219
Topological Polar Surface Area81.1 Ų
Heavy Atom Count17
Formal Charge0
Complexity261
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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