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4- (4-Bromophenoxy) Benzoic Acid

CAT: 0127-OR1011127-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1011127-01Size:250 mg
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CAS Number
21120-68-3
MDL Number
MFCD01244945
Purity
97%
Smiles
O=C(O)C1=CC=C(OC2=CC=C(Br)C=C2)C=C1

Chemical Information

4-(4-Bromophenoxy)benzoic acid
CAS Number21120-68-3
PubChem CID4205865
IUPAC Name4-(4-bromophenoxy)benzoic acid
Molecular FormulaC13H9BrO3
Molecular Weight293.11
XLogP4.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity253
SMILES
C1=CC(=CC=C1C(=O)O)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H9BrO3/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,(H,15,16)
InChIKey
GQZGWHFUVISZQO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-Bromophenoxy)benzoic acid
CAS: 21120-68-3
CID: 4205865
Formula: C13H9BrO3
MW: 293.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.11
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass291.97351
Monoisotopic Mass291.97351
Topological Polar Surface Area46.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity253
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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