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4-Iodo-2-nitroaniline

CAT: 0572-TRC-I737143-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I737143-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20691-72-9
Hazard Statement
No Data Available
Smiles
Nc1ccc(I)cc1[N+](=O)[O-]
Molecular Formula
C6H5N2O2I
Molecular Weight
264.02
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Iodo-2-nitroaniline
CAS Number20691-72-9
PubChem CID11369072
IUPAC Name4-iodo-2-nitroaniline
Molecular FormulaC6H5IN2O2
Molecular Weight264.02
XLogP2.3
Topological Polar Surface Area71.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity159
SMILES
C1=CC(=C(C=C1I)[N+](=O)[O-])N
InChI
InChI=1S/C6H5IN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
InChIKey
QVCRSYXVWPPBFJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Iodo-2-nitroaniline
CAS: 20691-72-9
CID: 11369072
Formula: C6H5IN2O2
MW: 264.02
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.02
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass263.93957
Monoisotopic Mass263.93957
Topological Polar Surface Area71.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity159
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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