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2- (4-broMophenyl) propanoic acid

CAT: 0013-GTR19259142-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19259142-01Size:200 mg
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Description
2- (4-broMophenyl) propanoic acid, with CAS No. 53086-53-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 2- (4-broMophenyl) propanoic acid provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
53086-53-6
Purity
99.03% (May vary between batches)
Smiles
CC (C (O) =O) C1=CC=C (Br) C=C1
Molecular Formula
C9H9BrO2
Molecular Weight
229.071
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(4-Bromophenyl)propanoic acid
CAS Number53086-53-6
PubChem CID521441
IUPAC Name2-(4-bromophenyl)propanoic acid
Molecular FormulaC9H9BrO2
Molecular Weight229.07
XLogP2.6
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity162
SMILES
CC(C1=CC=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C9H9BrO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
InChIKey
PFDBEACWLCHWRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Bromophenyl)propanoic acid
CAS: 53086-53-6
CID: 521441
Formula: C9H9BrO2
MW: 229.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.07
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass227.97859
Monoisotopic Mass227.97859
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity162
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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