3-Iodo-4-nitroanisole

CAT: 0127-OR13079-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR13079-01Size:1 g

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CAS Number

214279-40-0

Synonyms

2-Iodo-4-methoxy-1-nitrobenzene, 3-Iodo-4-nitrophenyl methyl ether

MDL Number

MFCD01320682

Purity

98%

Smiles

COc1ccc(c(I)c1)[N+](=O)[O-]

Chemical Information

4-Nitro-3-iodoanisole

CAS Number	214279-40-0
PubChem CID	2733456
IUPAC Name	2-iodo-4-methoxy-1-nitrobenzene
Molecular Formula	C7H6INO3
Molecular Weight	279.03
XLogP	2.4
Topological Polar Surface Area	55.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	171

SMILES

COC1=CC(=C(C=C1)[N+](=O)[O-])I

InChI

InChI=1S/C7H6INO3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3

InChIKey

NLTAHTYBZZSCIT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 214279-40-0

CID: 2733456

Formula: C7H6INO3

MW: 279.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	279.03
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	278.93924
Monoisotopic Mass	278.93924
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	171
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