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2 (3H) -Benzoxazolone

CAT: 1299-RG-A262116-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A262116-01Size:10 mg
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CAS Number
59-49-4
Synonyms
Benzo[d]oxazol-2 (3H) -one
Molecular Formula
C7H5NO2
Molecular Weight
135.12
Product Name Synonym
Benzo[d]oxazol-2 (3H) -one

Chemical Information

2(3H)-Benzoxazolone

2-benzoxazolinone is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as a phytoalexin and an allelochemical.

CAS Number59-49-4
PubChem CID6043
IUPAC Name3H-1,3-benzoxazol-2-one
Molecular FormulaC7H5NO2
Molecular Weight135.12
XLogP1.2
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity158
SMILES
C1=CC=C2C(=C1)NC(=O)O2
InChI
InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey
ASSKVPFEZFQQNQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2(3H)-Benzoxazolone
CAS: 59-49-4
CID: 6043
Formula: C7H5NO2
MW: 135.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.12
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass135.032028402
Monoisotopic Mass135.032028402
Topological Polar Surface Area38.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity158
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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