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3-formyl-2-hydroxy-5-methylbenzoic acid

CAT: 0013-GTR19242834-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242834-01Size:50 mg
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Description
3-Formyl-2-hydroxy-5-methylbenzoic acid is a natural product utilized in life science research. It serves as a key intermediate or probe in biochemical studies, with applications in both in vitro enzymatic assays and investigations of related metabolic pathways.
CAS Number
67127-83-7
Smiles
O=CC=1C=C (C=C (C (=O) O) C1O) C
Molecular Formula
C9H8O4
Molecular Weight
180.16
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Formyl-2-hydroxy-5-methylbenzoic acid
CAS Number67127-83-7
PubChem CID13026931
IUPAC Name3-formyl-2-hydroxy-5-methylbenzoic acid
Molecular FormulaC9H8O4
Molecular Weight180.16
XLogP1.5
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity214
SMILES
CC1=CC(=C(C(=C1)C(=O)O)O)C=O
InChI
InChI=1S/C9H8O4/c1-5-2-6(4-10)8(11)7(3-5)9(12)13/h2-4,11H,1H3,(H,12,13)
InChIKey
CNLMEVZLTPWXQO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Formyl-2-hydroxy-5-methylbenzoic acid
CAS: 67127-83-7
CID: 13026931
Formula: C9H8O4
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass180.04225873
Monoisotopic Mass180.04225873
Topological Polar Surface Area74.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity214
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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