5-Cyano-2-iodobenzoic acid

CAT: 0127-OR400362Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-OR400362Size:1 Each

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CAS Number

219841-92-6

MDL Number

MFCD14706750

Purity

=95%

Smiles

OC(=O)c1cc(ccc1I)C#N

Chemical Information

5-Cyano-2-iodobenzoic acid

CAS Number	219841-92-6
PubChem CID	22008822
IUPAC Name	5-cyano-2-iodobenzoic acid
Molecular Formula	C8H4INO2
Molecular Weight	273.03
XLogP	1.8
Topological Polar Surface Area	61.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	232

SMILES

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

InChI

InChI=1S/C8H4INO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)

InChIKey

KKYRFNJFSDWXMG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 219841-92-6

CID: 22008822

Formula: C8H4INO2

MW: 273.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	273.03
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	272.92868
Monoisotopic Mass	272.92868
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	232
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
OR72593	3-Cyano-5-iodobenzoic acid
OR313070	4-Cyano-2-iodobenzoic acid
OR1045589-01	4-Cyano-3-iodobenzoic acid
PC1012956-01	3-cyano-2-fluoro-4-iodobenzoic acid
OR4590-01	5-Bromo-2-iodobenzoic acid
PC8563-01	2-Fluoro-5-iodobenzoic acid
OR6237-01	2-Amino-5-iodobenzoic acid
PC2699-01	5-Fluoro-2-iodobenzoic acid
OR4005-01	2-Bromo-5-iodobenzoic acid
OR400086-01	5-Hydroxy-2-iodobenzoic acid

Catalog	Name
FC70922-01	2-Chloro-5-iodobenzoic acid
260997-01	2-Amino-5-iodobenzoic acid
TYD-00133-01	5-Bromo-2-iodobenzoic acid
TRC-H943630-50G	2-Hydroxy-5-iodobenzoic acid
TRC-B687778-250MG	2-Bromo-5-iodobenzoic Acid
sc-225385	2-Fluoro-5-iodobenzoic acid
sc-350290	5- (dimethylsulfamoyl) -2-iodobenzoic acid
sc-284591A	5-Chloro-2-iodobenzoic acid
436469-01	5-Fluoro-2-iodobenzoic acid