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5-iodo-2,4-dimethoxybenzaldehyde

CAT: 0127-OR1095632Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
121177-67-1
MDL Number
MFCD09701205
Smiles
C1 (c (cc (c (c1) C=O) OC) OC) I

Chemical Information

5-Iodo-2,4-dimethoxybenzaldehyde
CAS Number121177-67-1
PubChem CID14245955
IUPAC Name5-iodo-2,4-dimethoxybenzaldehyde
Molecular FormulaC9H9IO3
Molecular Weight292.07
XLogP2
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity174
SMILES
COC1=CC(=C(C=C1C=O)I)OC
InChI
InChI=1S/C9H9IO3/c1-12-8-4-9(13-2)7(10)3-6(8)5-11/h3-5H,1-2H3
InChIKey
RKDRKAVGBBJYJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Iodo-2,4-dimethoxybenzaldehyde
CAS: 121177-67-1
CID: 14245955
Formula: C9H9IO3
MW: 292.07
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight292.07
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass291.95964
Monoisotopic Mass291.95964
Topological Polar Surface Area35.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity174
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes