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3-Ethynyl-5-methylisoxazole

CAT: 0127-OR1075767-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1075767-01Size:100 mg
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CAS Number
2137794-68-2
MDL Number
MFCD31463846
Purity
98%
Smiles
CC1=CC(C#C)=NO1

Chemical Information

3-Ethynyl-5-methyl-1,2-oxazole
CAS Number2137794-68-2
PubChem CID89053237
IUPAC Name3-ethynyl-5-methyl-1,2-oxazole
Molecular FormulaC6H5NO
Molecular Weight107.11
XLogP1.1
Topological Polar Surface Area26
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count8
Formal Charge0
Complexity124
SMILES
CC1=CC(=NO1)C#C
InChI
InChI=1S/C6H5NO/c1-3-6-4-5(2)8-7-6/h1,4H,2H3
InChIKey
HHQOAUBZNRGZNP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Ethynyl-5-methyl-1,2-oxazole
CAS: 2137794-68-2
CID: 89053237
Formula: C6H5NO
MW: 107.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight107.11
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass107.037113783
Monoisotopic Mass107.037113783
Topological Polar Surface Area26 Ų
Heavy Atom Count8
Formal Charge0
Complexity124
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
FB179394-015-Bromo-3-methylisoxazole
259372-013-Amino-5-methylisoxazole
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RG-M052506-015-Methylisoxazole-3-Carboxamide
abx180373-013-(Bromomethyl)-5-methylisoxazole
sc-2846725-methylisoxazole-3-carbohydrazide
sc-2663913- (Bromomethyl) -5-methylisoxazole
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