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3- (4-Bromophenyl) propanoic acid

CAT: 0013-GTR19275757-01Size: 50 mgDry Ice: NoHazardous: No
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Description
3- (4-Bromophenyl) propanoic acid is a PROTAC linker used in the synthesis of PROTAC molecules.
CAS Number
1643-30-7
Smiles
O=C (O) CCC1=CC=C (Br) C=C1
Molecular Formula
C9H9BrO2
Molecular Weight
229.07
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-(4-Bromophenyl)propionic acid

structure in first source

CAS Number1643-30-7
PubChem CID2735609
IUPAC Name3-(4-bromophenyl)propanoic acid
Molecular FormulaC9H9BrO2
Molecular Weight229.07
XLogP2.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity151
SMILES
C1=CC(=CC=C1CCC(=O)O)Br
InChI
InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey
NCSTWHYWOVZDOC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-Bromophenyl)propionic acid
CAS: 1643-30-7
CID: 2735609
Formula: C9H9BrO2
MW: 229.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.07
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass227.97859
Monoisotopic Mass227.97859
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity151
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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