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Benzoxazole

CAT: 0013-GTR19251119-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19251119-02Size:5 g
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Description
Benzoxazole
CAS Number
273-53-0
Smiles
O1C=NC2=CC=CC=C12
Molecular Formula
C7H5NO
Molecular Weight
119.12
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Benzoxazole

1,3-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of 1,3-benzoxazoles.

CAS Number273-53-0
PubChem CID9228
IUPAC Name1,3-benzoxazole
Molecular FormulaC7H5NO
Molecular Weight119.12
XLogP1.6
Topological Polar Surface Area26
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity105
SMILES
C1=CC=C2C(=C1)N=CO2
InChI
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKey
BCMCBBGGLRIHSE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzoxazole
CAS: 273-53-0
CID: 9228
Formula: C7H5NO
MW: 119.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight119.12
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass119.037113783
Monoisotopic Mass119.037113783
Topological Polar Surface Area26 Ų
Heavy Atom Count9
Formal Charge0
Complexity105
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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