4-Iodophthalic acid

CAT: 0127-OR94020-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR94020-01Size:250 mg

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CAS Number

6301-60-6

MDL Number

MFCD00673159

Purity

97%

Smiles

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

Chemical Information

4-Iodophthalic acid

CAS Number	6301-60-6
PubChem CID	80547
IUPAC Name	4-iodophthalic acid
Molecular Formula	C8H5IO4
Molecular Weight	292.03
XLogP	1.7
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=C1I)C(=O)O)C(=O)O

InChI

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

InChIKey

NVBFLFQAJXJZIE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6301-60-6

CID: 80547

Formula: C8H5IO4

MW: 292.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	292.03
XLogP3	1.7
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

Catalog	Name
OR22495-01	3-Iodophthalic acid
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
OR0757	4,4,4-Trichlorobutyric acid
PC7292-01	4,4,4-Trifluorobutanoic acid
OR1078760-01	4,4'-Isopropylidenediphenoxyacetic Acid
OR1030844-01	4,4’-Disulfanediyldibutanoic Acid
PC102838-01	4,4-Difluorobutanoic acid
PC101515	4,4-Difluoropentanoic acid
OR1011313-01	4,4'-Dithiobisbenzoic Acid

Catalog	Name
I718855	3-Iodophthalic Acid
M2952-64	4-Mercaptophenylbutyric Acid (4- (4-Mercaptophenyl) butyric Acid)
MBS6028591-01	4-Mercaptophenylbutyric Acid (4-(4-Mercaptophenyl)butyric Acid)
sc-277680	4,4,4-Trichlorobutyric acid
108847-20-8-01	Dibenzothiophene-4-boronic acid; 4-DIBENZOTHIENYLBORONIC ACID
sc-262191	4,4,4-Trifluorobutyric acid
FD54832-01	4,4'-Dibenzoic acid
FD22559-01	4,4'-Dithiobisbenzoic acid
433558-01	4,4'-Biphenyldiboronic acid
009528	4,4-Difluorocyclohexanecarboxylic Acid