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Molecule
(S)-Β-Amino-Β-(4-Bromophenyl)Propionic Acid
CAS: 275826-36-3 · C9H10BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 275826-36-3
- Molecular Formula
- C9H10BrNO2
- Molecular Mass
- 244.09 g/mol
Identifiers
CAS Registry Number
275826-36-3
SMILES
N[C@@H](CC(=O)O)c1ccc(Br)cc1
InChI Key
RBOUYDUXPMAYMJ-QMMMGPOBSA-N
InChI
InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Names and Synonyms
- (S)-Β-Amino-Β-(4-Bromophenyl)Propionic Acid Common Name
- Benzenepropanoic acid, β-amino-4-bromo-, (βS)- Synonym
- (βS)-β-Amino-4-bromobenzenepropanoic acid Synonym
- (S)-β-Amino-β-(4-bromophenyl)propionic acid Synonym
- (S)-3-Amino-3-(4-bromophenyl)propanoicacid Synonym
- (s)-3-Amino-3-(4-bromophenyl)propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.09 g/mol | CAS Common Chemistry |
| 244.08799999999997 g/mol | RDKit | |
| 244.088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RBOUYDUXPMAYMJ-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (S)-β-Amino-β-(4-bromophenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.9236 | RDKit |
| 1.96 | chempirical lib | |
| Molar Refractivity | 53.323200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 242.98949066 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 244.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10BrNO2.
