3-Iodoaniline

CAT: 0024-sc-231763Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-231763Size:5 g

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CAS Number

626-01-7

Chemical Information

3-Iodoaniline

the 125I cpd used for radiolabeling biotin; structure given in first source

CAS Number	626-01-7
PubChem CID	12271
IUPAC Name	3-iodoaniline
Molecular Formula	C6H6IN
Molecular Weight	219.02
XLogP	1.7
Topological Polar Surface Area	26
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	8
Formal Charge	0
Complexity	74

SMILES

C1=CC(=CC(=C1)I)N

InChI

InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

InChIKey

FFCSRWGYGMRBGD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 626-01-7

CID: 12271

Formula: C6H6IN

MW: 219.02

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	219.02
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	218.95450
Monoisotopic Mass	218.95450
Topological Polar Surface Area	26 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	74.9
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