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1,3-Benzodioxole

CAT: 0862-GK9001-50gSize: 50 gDry Ice: NoHazardous: No
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CAT#:0862-GK9001-50gSize:50 g
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CAS Number
274-09-9
EC Number
205-992-0
MDL Number
MFCD00005818
HS Code
29329900
Purity
98.50%
Molecular Formula
C7H6O2
Molecular Weight
122.12
Storage Conditions
+20°C
Hazardous Class
Not hazardous

Chemical Information

1,3-Benzodioxole

1,3-benzodioxole is a benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.

CAS Number274-09-9
PubChem CID9229
IUPAC Name1,3-benzodioxole
Molecular FormulaC7H6O2
Molecular Weight122.12
XLogP2.1
Topological Polar Surface Area18.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity91
SMILES
C1OC2=CC=CC=C2O1
InChI
InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChIKey
FTNJQNQLEGKTGD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Benzodioxole
CAS: 274-09-9
CID: 9229
Formula: C7H6O2
MW: 122.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight122.12
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass122.036779430
Monoisotopic Mass122.036779430
Topological Polar Surface Area18.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity91.1
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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