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2-Iodomesitylene

CAT: 0926-FI70245Size: 0.25 kgDry Ice: NoHazardous: No
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CAT#:0926-FI70245Size:0.25 kg
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CAS Number
4028-63-1
Synonyms
2,4,6-Trimethyliodobenzene
MDL Number
MFCD00013707
Smiles
CC1=CC (=C (C (=C1) C) I) C
Molecular Formula
C9H11I
Molecular Weight
246.09 g/mol
Controlled
No

Chemical Information

Iodomesitylene

structure in first source

CAS Number4028-63-1
PubChem CID77647
IUPAC Name2-iodo-1,3,5-trimethylbenzene
Molecular FormulaC9H11I
Molecular Weight246.09
XLogP4.3
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity99
SMILES
CC1=CC(=C(C(=C1)C)I)C
InChI
InChI=1S/C9H11I/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
InChIKey
GTPNXFKONRIHRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iodomesitylene
CAS: 4028-63-1
CID: 77647
Formula: C9H11I
MW: 246.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.09
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass245.99055
Monoisotopic Mass245.99055
Topological Polar Surface Area0 Ų
Heavy Atom Count10
Formal Charge0
Complexity99.3
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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