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4-Nitro-2-phenoxyphenol

CAT: 0572-TRC-N496978-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N496978-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70995-08-3
Synonyms
4-Nitro-2-phenoxyphenol; Nimesulide Imp. G (EP); Nimesulide Impurity G
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Oc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]
Molecular Formula
C12 H9 N O4
Molecular Weight
231.2
InChI
InChI=1S/C12H9NO4/c14-11-7-6-9(13(15)16)8-12(11)17-10-4-2-1-3-5-10/h1-8,14H
Additionnal Information
IUPAC name: 4-nitro-2-phenoxyphenol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Nitro-2-phenoxyphenol
CAS Number70995-08-3
PubChem CID12867154
IUPAC Name4-nitro-2-phenoxyphenol
Molecular FormulaC12H9NO4
Molecular Weight231.20
XLogP3.3
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity260
SMILES
C1=CC=C(C=C1)OC2=C(C=CC(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C12H9NO4/c14-11-7-6-9(13(15)16)8-12(11)17-10-4-2-1-3-5-10/h1-8,14H
InChIKey
HWZCVJQSXDYRID-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitro-2-phenoxyphenol
CAS: 70995-08-3
CID: 12867154
Formula: C12H9NO4
MW: 231.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight231.20
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass231.05315777
Monoisotopic Mass231.05315777
Topological Polar Surface Area75.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity260
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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