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5-Formylphthalide

CAT: 0926-FF67540-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-FF67540-02Size:500 mg
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CAS Number
333333-34-9
Synonyms
1-Oxo-1,3-dihydroisobenzofuran-5-carbaldehyde
MDL Number
MFCD04117978
Smiles
C1C2=C (C=CC (=C2) C=O) C (=O) O1
Molecular Formula
C9H6O3
Molecular Weight
162.14 g/mol
Controlled
No

Chemical Information

1-Oxo-1,3-dihydroisobenzofuran-5-carbaldehyde
CAS Number333333-34-9
PubChem CID9877463
IUPAC Name1-oxo-3H-2-benzofuran-5-carbaldehyde
Molecular FormulaC9H6O3
Molecular Weight162.14
XLogP0.3
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity212
SMILES
C1C2=C(C=CC(=C2)C=O)C(=O)O1
InChI
InChI=1S/C9H6O3/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-4H,5H2
InChIKey
DBSGLQIKLWDTTD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Oxo-1,3-dihydroisobenzofuran-5-carbaldehyde
CAS: 333333-34-9
CID: 9877463
Formula: C9H6O3
MW: 162.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.14
XLogP30.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass162.031694049
Monoisotopic Mass162.031694049
Topological Polar Surface Area43.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity212
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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