2-Iodoterephthalic acid

CAT: 0127-OR74409-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR74409-01Size:250 mg

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CAS Number

1829-22-7

MDL Number

MFCD00962043

Purity

98%

Smiles

O=C(C1=CC=C(C=C1I)C(O)=O)O

Chemical Information

2-Iodoterephthalic Acid

CAS Number	1829-22-7
PubChem CID	3722188
IUPAC Name	2-iodoterephthalic acid
Molecular Formula	C8H5IO4
Molecular Weight	292.03
XLogP	1.6
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	228

SMILES

C1=CC(=C(C=C1C(=O)O)I)C(=O)O

InChI

InChI=1S/C8H5IO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey

LUZKKRPROWYBLR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1829-22-7

CID: 3722188

Formula: C8H5IO4

MW: 292.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	292.03
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	291.92326
Monoisotopic Mass	291.92326
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	228
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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