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4-Pyreneacetic Acid

CAT: 0024-sc-476289Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-476289Size:0.5 mg
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CAS Number
22245-55-2

Chemical Information

4-Pyreneacetic acid
CAS Number22245-55-2
PubChem CID179391
IUPAC Name2-pyren-4-ylacetic acid
Molecular FormulaC18H12O2
Molecular Weight260.3
XLogP4.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity391
SMILES
C1=CC2=C3C(=C1)C=C(C4=CC=CC(=C43)C=C2)CC(=O)O
InChI
InChI=1S/C18H12O2/c19-16(20)10-14-9-13-5-1-3-11-7-8-12-4-2-6-15(14)18(12)17(11)13/h1-9H,10H2,(H,19,20)
InChIKey
GJLRAJOEGIZXAU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Pyreneacetic acid
CAS: 22245-55-2
CID: 179391
Formula: C18H12O2
MW: 260.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight260.3
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass260.083729621
Monoisotopic Mass260.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity391
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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