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Ethyl 3- (4-bromophenyl) propanoate

CAT: 0013-GTR19276229-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19276229-01Size:50 mg
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Description
Ethyl 3- (4-bromophenyl) propanoate is a PROTAC linker utilized in the synthesis of PROTAC molecules.
CAS Number
40640-98-0
Smiles
O=C (OCC) CCC1=CC=C (Br) C=C1
Molecular Formula
C11H13BrO2
Molecular Weight
257.13
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-(4-Bromophenyl)propionic acid ethyl ester
CAS Number40640-98-0
PubChem CID12731927
IUPAC Nameethyl 3-(4-bromophenyl)propanoate
Molecular FormulaC11H13BrO2
Molecular Weight257.12
XLogP3.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count14
Formal Charge0
Complexity174
SMILES
CCOC(=O)CCC1=CC=C(C=C1)Br
InChI
InChI=1S/C11H13BrO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKey
STMHGPFYLQOGJD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-Bromophenyl)propionic acid ethyl ester
CAS: 40640-98-0
CID: 12731927
Formula: C11H13BrO2
MW: 257.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight257.12
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass256.00989
Monoisotopic Mass256.00989
Topological Polar Surface Area26.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity174
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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