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Benzooxazol-4-ol

CAT: 0926-PDA59022-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-PDA59022-01Size:1 g
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CAS Number
89590-22-7
MDL Number
MFCD06795900
Smiles
C1=CC (=C2C (=C1) OC=N2) O
Molecular Formula
C7H5NO2
Molecular Weight
135.12 g/mol
Controlled
No

Chemical Information

1,3-Benzoxazol-4-ol
CAS Number89590-22-7
PubChem CID13720697
IUPAC Name1,3-benzoxazol-4-ol
Molecular FormulaC7H5NO2
Molecular Weight135.12
XLogP1.4
Topological Polar Surface Area46.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity129
SMILES
C1=CC(=C2C(=C1)OC=N2)O
InChI
InChI=1S/C7H5NO2/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H
InChIKey
MGQPBXGHGXFKJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Benzoxazol-4-ol
CAS: 89590-22-7
CID: 13720697
Formula: C7H5NO2
MW: 135.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.12
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass135.032028402
Monoisotopic Mass135.032028402
Topological Polar Surface Area46.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity129
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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