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p-Nitrophenyl Iodoacetate

CAT: 0572-TRC-N503775-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N503775-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
31252-85-4
Hazard Statement
Causes skin irritation.
Smiles
[O-][N+](=O)c1ccc(OC(=O)CI)cc1
Molecular Formula
C8 H6 I N O4
Molecular Weight
307.04
InChI
InChI=1S/C8H6INO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
Additionnal Information
IUPAC name: (4-nitrophenyl) 2-iodoacetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

p-Nitrophenyl iodoacetate

structure given in first source

CAS Number31252-85-4
PubChem CID160197
IUPAC Name(4-nitrophenyl) 2-iodoacetate
Molecular FormulaC8H6INO4
Molecular Weight307.04
XLogP2.2
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity220
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CI
InChI
InChI=1S/C8H6INO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
InChIKey
GERXSZLDSOPHJV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of p-Nitrophenyl iodoacetate
CAS: 31252-85-4
CID: 160197
Formula: C8H6INO4
MW: 307.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight307.04
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass306.93416
Monoisotopic Mass306.93416
Topological Polar Surface Area72.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity220
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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