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(S) -2- (3-Bromophenyl) propanoic acid

CAT: 0013-GTR19268057-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268057-01Size:10 mg
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Description
(S) -2- (3-Bromophenyl) propanoic acid is a pharmaceutical intermediate used in the synthesis of various active compounds.
CAS Number
1146411-14-4
Smiles
[C@H] (C (O) =O) (C) C1=CC (Br) =CC=C1
Molecular Formula
C9H9BrO2
Molecular Weight
229.07
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-2-(3-Bromophenyl)propanoic acid
CAS Number1146411-14-4
PubChem CID42611825
IUPAC Name(2S)-2-(3-bromophenyl)propanoic acid
Molecular FormulaC9H9BrO2
Molecular Weight229.07
XLogP2.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity170
SMILES
C[C@@H](C1=CC(=CC=C1)Br)C(=O)O
InChI
InChI=1S/C9H9BrO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H,11,12)/t6-/m0/s1
InChIKey
QLHMQZFTSIHQIT-LURJTMIESA-N
Chemical Structure
2D Structure
2D structure of (S)-2-(3-Bromophenyl)propanoic acid
CAS: 1146411-14-4
CID: 42611825
Formula: C9H9BrO2
MW: 229.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.07
XLogP32.5
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
Complexity170
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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