4-iodo-2-nitrobenzoic acid

CAT: 0926-REA52962Size: 2.5 gDry Ice: NoHazardous: No

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CAT#:0926-REA52962Size:2.5 g

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CAS Number

116529-62-5

MDL Number

MFCD09909618

Smiles

C1=CC (=C (C=C1I) [N+] (=O) [O-]) C (=O) O

Molecular Formula

C7H4INO4

Molecular Weight

293 g/mol

Controlled

Chemical Information

4-Iodo-2-nitrobenzoic acid

CAS Number	116529-62-5
PubChem CID	18919883
IUPAC Name	4-iodo-2-nitrobenzoic acid
Molecular Formula	C7H4INO4
Molecular Weight	293.02
XLogP	2.1
Topological Polar Surface Area	83.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	227

SMILES

C1=CC(=C(C=C1I)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C7H4INO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)

InChIKey

IZBFYNYRKIUGSG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 116529-62-5

CID: 18919883

Formula: C7H4INO4

MW: 293.02

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	293.02
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	292.91851
Monoisotopic Mass	292.91851
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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
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FI70285-01	5-Iodo-2-nitrobenzoic acid
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GAA31317-01	3-Iodo-5-nitrobenzoic acid
FQB49946-01	3-Iodo-2-methyl-5-nitrobenzoic acid
FF01658	2-Fluoro-4-nitrobenzoic acid
FB30036-01	2-Bromo-4-nitrobenzoic acid
FA131194-01	4- (Acetylamino) -2-nitrobenzoic acid

Catalog	Name
OR322775-01	2-Iodo-4-nitrobenzoic acid
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OR76087-01	5-Iodo-2-nitrobenzoic acid
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OR55490	3-Iodo-2-nitrobenzoic acid
OR27519-01	2-Iodo-3-nitrobenzoic acid
OR1097528-01	3-iodo-4-methyl-5-nitrobenzoic acid
OR61357-01	3-Iodo-5-nitrobenzoic acid
OR78007-01	5-Iodo-2-methyl-3-nitrobenzoic acid
TRC-N493550-250G	4-Nitrobenzoic Acid