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1,4-Benzodioxan

CAT: 0013-GTR19256441-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256441-01Size:200 mg
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Description
1,4-Benzodioxan, with CAS No. 493-09-4, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 1,4-Benzodioxan provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
493-09-4
Smiles
C1COc2ccccc2O1
Molecular Formula
C8H8O2
Molecular Weight
136.14
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1,4-Benzodioxan

structure in first source

CAS Number493-09-4
PubChem CID10301
IUPAC Name2,3-dihydro-1,4-benzodioxine
Molecular FormulaC8H8O2
Molecular Weight136.15
XLogP2
Topological Polar Surface Area18.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity99
SMILES
C1COC2=CC=CC=C2O1
InChI
InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
InChIKey
BNBQRQQYDMDJAH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Benzodioxan
CAS: 493-09-4
CID: 10301
Formula: C8H8O2
MW: 136.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.15
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass136.052429494
Monoisotopic Mass136.052429494
Topological Polar Surface Area18.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity99.8
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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Alternative Products

CatalogName
TD1023-011,4-Benzodioxan
TRC-B203510-500MG1,4-Benzodioxan-2-carbonitrile
sc-2230101,4-Benzodioxan-6-amine
OR34171,4-Benzodioxan-2-carbohydrazide
B6860-011,4-BENZODIOXAN-6-CARBOXALDEHYDE
DAA663822-Hydroxymethyl-1,4-benzodioxan
abx181505-011,4-Benzodioxan-6-carbaldehyde
abx180146-011,4-Benzodioxan-6-Boronic Acid
sc-280077(S) -1,4-Benzodioxan-2-carboxypiperazine
sc-2249291,4-Benzodioxan-5-carboxylic acid

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