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Ethyl 4-Iodobenzoate

CAT: 0572-TRC-E920525-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-E920525-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
51934-41-9
Hazard Statement
No Data Available
Smiles
CCOC(=O)c1ccc(I)cc1
Molecular Formula
C9 H9 I O2
Molecular Weight
276.07
InChI
InChI=1S/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
Additionnal Information
IUPAC name: ethyl 4-iodobenzoate
Shipping Conditions
Room Temperature

Chemical Information

Ethyl 4-iodobenzoate
CAS Number51934-41-9
PubChem CID142891
IUPAC Nameethyl 4-iodobenzoate
Molecular FormulaC9H9IO2
Molecular Weight276.07
XLogP3.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity151
SMILES
CCOC(=O)C1=CC=C(C=C1)I
InChI
InChI=1S/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey
YCBJOQUNPLTBGG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 4-iodobenzoate
CAS: 51934-41-9
CID: 142891
Formula: C9H9IO2
MW: 276.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.07
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass275.96473
Monoisotopic Mass275.96473
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity151
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

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