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142779-83-7 | 4H-1,3-Dioxin-4-one, 5-iodo-2,2,6-trimethyl-
CAS No: 142779-83-7 Catalog No: AG007Z9S MDL No:
Product Description
Catalog Number:
AG007Z9S
Chemical Name:
4H-1,3-Dioxin-4-one, 5-iodo-2,2,6-trimethyl-
CAS Number:
142779-83-7
Molecular Formula:
C7H9IO3
Molecular Weight:
268.0490
IUPAC Name:
5-iodo-2,2,6-trimethyl-1,3-dioxin-4-one
InChI:
InChI=1S/C7H9IO3/c1-4-5(8)6(9)11-7(2,3)10-4/h1-3H3
InChI Key:
BXEJDKOVKRAGSM-UHFFFAOYSA-N
SMILES:
CC1=C(I)C(=O)OC(O1)(C)C
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.96g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.05g/mol
Monoisotopic Mass:
267.96g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| 2,2,6-Trimethyl-5-[2-(4-methyl-phen-yl)ethyn-yl]-4H-1,3-dioxin-4-one. | Acta crystallographica. Section E, Structure reports online 20091101 |
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