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Molecule
(Βs)-Β-Amino-2-Chlorobenzenebutanoic Acid
CAS: 270596-36-6 · C10H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 270596-36-6
- Molecular Formula
- C10H12ClNO2
- Molecular Mass
- 213.66 g/mol
Identifiers
CAS Registry Number
270596-36-6
SMILES
N[C@H](CC(=O)O)Cc1ccccc1Cl
InChI Key
URIOIHMVAXZFMB-QMMMGPOBSA-N
InChI
InChI=1S/C10H12ClNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
Names and Synonyms
- (Βs)-Β-Amino-2-Chlorobenzenebutanoic Acid Common Name
- Benzenebutanoic acid, β-amino-2-chloro-, (βS)- Synonym
- (βS)-β-Amino-2-chlorobenzenebutanoic 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)CC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=URIOIHMVAXZFMB-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (βS)-β-Amino-2-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 | 1.6844999999999994 | 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
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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.
