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2-(2-Iodophenyl-d4)acetic Acid

CAT: 0572-TRC-I717532-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I717532-100MGSize:100 mg
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CAS Number
1217360-62-7
Synonyms
(o-Iodophenyl-d4)acetic Acid; (2-Iodophenyl-d4)acetic Acid; 2-Iodobenzene-d4-acetic Acid
Hazard Statement
No Data Available
Smiles
[2H]c1c([2H])c([2H])c(CC(=O)O)c(I)c1[2H]
Molecular Formula
C8H3D4IO2
Molecular Weight
266.07
Shipping Conditions
Room Temperature

Chemical Information

2-(2-Iodophenyl-d4)acetic Acid
CAS Number1217360-62-7
PubChem CID44632198
IUPAC Name2-(2,3,4,5-tetradeuterio-6-iodophenyl)acetic acid
Molecular FormulaC8H7IO2
Molecular Weight266.07
XLogP2.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity147
SMILES
[2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)I)[2H])[2H]
InChI
InChI=1S/C8H7IO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)/i1D,2D,3D,4D
InChIKey
IUHXGZHKSYYDIL-RHQRLBAQSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-Iodophenyl-d4)acetic Acid
CAS: 1217360-62-7
CID: 44632198
Formula: C8H7IO2
MW: 266.07
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight266.07
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass265.97418
Monoisotopic Mass265.97418
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity147
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes