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6-Nitro-1,3-benzodioxane

CAT: 0572-TRC-N493565-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N493565-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6963-03-7
Synonyms
6-Nitro-1,3-benzodioxane; 4H-1,3-Benzodioxin, 6-nitro-; 1,3-Benzodioxan, 6-nitro- (8CI); 6-Nitro-4H-1,3-benzodioxin; 6-Nitro-4H-1,3-benzodioxine; 6-Nitro-1,3-benzodioxan; 6-Nitro-1,3-benzodioxane; 6-Nitro-1,3-benzodioxin; NSC 53708
Hazard Statement
No Data Available
Smiles
[O-][N+](=O)c1ccc2OCOCc2c1
Molecular Formula
C8 H7 N O4
Molecular Weight
181.145
InChI
InChI=1S/C8H7NO4/c10-9(11)7-1-2-8-6(3-7)4-12-5-13-8/h1-3H,4-5H2
Additionnal Information
IUPAC name: 6-nitro-4H-1,3-benzodioxine
Shipping Conditions
Room Temperature

Chemical Information

6-Nitro-1,3-benzodioxane

antiinflammatory and antiarthritic; structure in first source

CAS Number6963-03-7
PubChem CID243611
IUPAC Name6-nitro-4H-1,3-benzodioxine
Molecular FormulaC8H7NO4
Molecular Weight181.15
XLogP1.2
Topological Polar Surface Area64.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity203
SMILES
C1C2=C(C=CC(=C2)[N+](=O)[O-])OCO1
InChI
InChI=1S/C8H7NO4/c10-9(11)7-1-2-8-6(3-7)4-12-5-13-8/h1-3H,4-5H2
InChIKey
RCVQOAMNZPWAIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Nitro-1,3-benzodioxane
CAS: 6963-03-7
CID: 243611
Formula: C8H7NO4
MW: 181.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.15
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass181.03750770
Monoisotopic Mass181.03750770
Topological Polar Surface Area64.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity203
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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