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CAT: 0127-BUP20648-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20648-01Size:1 mg
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CAS Number
87645-58-7
Synonyms
PR1498487 , PR-1498487
Purity
=95%
Smiles
O=C(O)C1=COC(=C1)C=2C=CC(OC)=CC2

Chemical Information

5-(4-Methoxyphenyl)furan-3-carboxylic acid
CAS Number87645-58-7
PubChem CID13096464
IUPAC Name5-(4-methoxyphenyl)furan-3-carboxylic acid
Molecular FormulaC12H10O4
Molecular Weight218.20
XLogP2.1
Topological Polar Surface Area59.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity245
SMILES
COC1=CC=C(C=C1)C2=CC(=CO2)C(=O)O
InChI
InChI=1S/C12H10O4/c1-15-10-4-2-8(3-5-10)11-6-9(7-16-11)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey
KGKSJJKOSONHJU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(4-Methoxyphenyl)furan-3-carboxylic acid
CAS: 87645-58-7
CID: 13096464
Formula: C12H10O4
MW: 218.20
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight218.20
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass218.05790880
Monoisotopic Mass218.05790880
Topological Polar Surface Area59.7 Ų
Heavy Atom Count16
Formal Charge0
Complexity245
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