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1,3-Diacetoxybenzene

CAT: 0127-OR2795-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR2795-01Size:5 g
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CAS Number
108-58-7
MDL Number
MFCD00008701
Purity
98%
Smiles
CC (=O) Oc1cccc (OC (=O) C) c1

Chemical Information

1,3-Diacetoxybenzene
CAS Number108-58-7
PubChem CID7942
IUPAC Name(3-acetyloxyphenyl) acetate
Molecular FormulaC10H10O4
Molecular Weight194.18
XLogP1.4
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity202
SMILES
CC(=O)OC1=CC(=CC=C1)OC(=O)C
InChI
InChI=1S/C10H10O4/c1-7(11)13-9-4-3-5-10(6-9)14-8(2)12/h3-6H,1-2H3
InChIKey
STOUHHBZBQBYHH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Diacetoxybenzene
CAS: 108-58-7
CID: 7942
Formula: C10H10O4
MW: 194.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.18
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass194.05790880
Monoisotopic Mass194.05790880
Topological Polar Surface Area52.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity202
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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