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Molecule
(Βs)-Β-Amino-4-Chlorobenzenebutanoic Acid
CAS: 270596-41-3 · C10H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 270596-41-3
- Molecular Formula
- C10H12ClNO2
- Molecular Mass
- 213.66 g/mol
Identifiers
CAS Registry Number
270596-41-3
SMILES
N[C@H](CC(=O)O)Cc1ccc(Cl)cc1
InChI Key
LCYHDQUYYVDIPY-VIFPVBQESA-N
InChI
InChI=1S/C10H12ClNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
Names and Synonyms
- (Βs)-Β-Amino-4-Chlorobenzenebutanoic Acid Common Name
- Benzenebutanoic acid, β-amino-4-chloro-, (βS)- Synonym
- (βS)-β-Amino-4-chlorobenzenebutanoic acid Synonym
- (S)-3-Amino-4-(4-chlorophenyl)butanoic acid Synonym
- (3S)-3-Amino-4-(4-chlorophenyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.66 g/mol | CAS Common Chemistry |
| 213.664 g/mol | RDKit | |
| 213.661 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC(N)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LCYHDQUYYVDIPY-VIFPVBQESA-N | CAS Common Chemistry |
| Name | (βS)-β-Amino-4-chlorobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.6844999999999997 | RDKit |
| 1.6845 | RDKit | |
| Molar Refractivity | 55.38420000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 213.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 213.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12ClNO2.
