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4-Hydroxy-5-methoxyisophthalaldehyde (Standard)

CAT: 0804-HY-W112784RSize: 1 EachDry Ice: NoHazardous: No
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CAS Number
2931-90-0
UNSPSC
12352005
Target
Reference Standards
Related Pathways
Others
Smiles
COC1=CC(=CC(=C1O)C=O)C=O
Molecular Formula
C9H8O4
Molecular Weight
180.16
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

4-Hydroxy-5-methoxy-1,3-benzenedicarboxaldehyde
CAS Number2931-90-0
PubChem CID18035
IUPAC Name4-hydroxy-5-methoxybenzene-1,3-dicarbaldehyde
Molecular FormulaC9H8O4
Molecular Weight180.16
XLogP0.8
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity192
SMILES
COC1=CC(=CC(=C1O)C=O)C=O
InChI
InChI=1S/C9H8O4/c1-13-8-3-6(4-10)2-7(5-11)9(8)12/h2-5,12H,1H3
InChIKey
YVNRFQCFZVYDRO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxy-5-methoxy-1,3-benzenedicarboxaldehyde
CAS: 2931-90-0
CID: 18035
Formula: C9H8O4
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass180.04225873
Monoisotopic Mass180.04225873
Topological Polar Surface Area63.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity192
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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