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3-Methoxyphthalaldehyde

CAT: 0127-OR1085791-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1085791-01Size:250 mg
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CAS Number
180461-61-4
MDL Number
MFCD24677739
Purity
95%
Smiles
C1 (cccc (c1C=O) C=O) OC

Chemical Information

3-Methoxyphthalaldehyde
CAS Number180461-61-4
PubChem CID20391828
IUPAC Name3-methoxyphthalaldehyde
Molecular FormulaC9H8O3
Molecular Weight164.16
XLogP0.6
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity167
SMILES
COC1=CC=CC(=C1C=O)C=O
InChI
InChI=1S/C9H8O3/c1-12-9-4-2-3-7(5-10)8(9)6-11/h2-6H,1H3
InChIKey
IHJNGZXRTXJKJK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methoxyphthalaldehyde
CAS: 180461-61-4
CID: 20391828
Formula: C9H8O3
MW: 164.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.16
XLogP30.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass164.047344113
Monoisotopic Mass164.047344113
Topological Polar Surface Area43.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity167
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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