Iodomesitylene Diacetate

CAT: 0024-sc-295187Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-295187Size:5 g

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CAS Number

33035-41-5

Chemical Information

Acetic acid--2-iodo-1,3,5-trimethylbenzene (2/1)

CAS Number	33035-41-5
PubChem CID	56924029
IUPAC Name	acetic acid;2-iodo-1,3,5-trimethylbenzene
Molecular Formula	C13H19IO4
Molecular Weight	366.19
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	18
Formal Charge	0
Complexity	130

SMILES

CC1=CC(=C(C(=C1)C)I)C.CC(=O)O.CC(=O)O

InChI

InChI=1S/C9H11I.2C2H4O2/c1-6-4-7(2)9(10)8(3)5-6;2*1-2(3)4/h4-5H,1-3H3;2*1H3,(H,3,4)

InChIKey

VPNCTSRXJAONGB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 33035-41-5

CID: 56924029

Formula: C13H19IO4

MW: 366.19

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	366.19
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	366.03281
Monoisotopic Mass	366.03281
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	130
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	3
Compound Is Canonicalized	Yes

Catalog	Name
sc-259956	2-Iodomesitylene
sc-259956A	2-Iodomesitylene
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