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Diiodoacetic acid

CAT: 0804-HY-133659-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133659-01Size:5 mg
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Description
Diiodoacetic acid is a disinfection by-product (DBP) formed during water disinfection[1].
CAS Number
598-89-0
UNSPSC
12352211
Target
Drug Intermediate
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/diiodoacetic-acid.html
Solubility
10 mM in DMSO
Smiles
O=C(O)C(I)I
Molecular Formula
C2H2I2O2
Molecular Weight
311.85
References & Citations
[1]Runmiao Xue, et al. Evaluation of thirteen haloacetic acids and ten trihalomethanes formation by peracetic acid and chlorine drinking water disinfection. Chemosphere. 2017 Dec;189:349-356.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Diiodoacetic acid
CAS Number598-89-0
PubChem CID14795000
IUPAC Name2,2-diiodoacetic acid
Molecular FormulaC2H2I2O2
Molecular Weight311.84
XLogP1.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count6
Formal Charge0
Complexity60
SMILES
C(C(=O)O)(I)I
InChI
InChI=1S/C2H2I2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKey
BQAMFNQVNXPFFH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diiodoacetic acid
CAS: 598-89-0
CID: 14795000
Formula: C2H2I2O2
MW: 311.84
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight311.84
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass311.81442
Monoisotopic Mass311.81442
Topological Polar Surface Area37.3 Ų
Heavy Atom Count6
Formal Charge0
Complexity60.6
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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