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3,3,3-Tris (4-Chlorophenyl) Propionic Acid

CAT: 0127-OR1029909-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
2168-06-1
Synonyms
3,3,3-tris (4-chlorophenyl) propanoic acid
Purity
97%
Smiles
C1=CC(=CC=C1C(CC(=O)O)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)Cl

Chemical Information

3,3,3-Tris(4-chlorophenyl)propanoic acid
CAS Number2168-06-1
PubChem CID75107
IUPAC Name3,3,3-tris(4-chlorophenyl)propanoic acid
Molecular FormulaC21H15Cl3O2
Molecular Weight405.7
XLogP6.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity405
SMILES
C1=CC(=CC=C1C(CC(=O)O)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26)
InChIKey
LHIVWYJOCNGZRI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,3,3-Tris(4-chlorophenyl)propanoic acid
CAS: 2168-06-1
CID: 75107
Formula: C21H15Cl3O2
MW: 405.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.7
XLogP36.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass404.013763
Monoisotopic Mass404.013763
Topological Polar Surface Area37.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity405
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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