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(Αs)-Α-Amino-2-Chlorobenzeneacetic Acid
CAS: 141315-50-6 | C8H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141315-50-6
Molecular Formula:
C8H8ClNO2
Molecular Mass:
185.61 g/mol
Names and Synonyms:
(Αs)-Α-Amino-2-Chlorobenzeneacetic Acid
Benzeneacetic acid, α-amino-2-chloro-, (αS)-
Benzeneacetic acid, α-amino-2-chloro-, (S)-
(αS)-α-Amino-2-chlorobenzeneacetic acid
L-(o-Chlorophenyl)glycine
(S)-2-Chlorophenylglycine
(S)-2-Amino-2-(2-chlorophenyl)aceticacid
(S)-2-Amino-2-(2-chlorophenyl)acetic acid
(2S)-2-Azaniumyl-2-(2-chlorophenyl)acetate
Identifiers:
SMILES:
N[C@H](C(=O)O)c1ccccc1Cl
InChI:
InChI=1S/C8H8ClNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1
Key Properties
Melting Point
184.4-185.7 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.61 g/mol | CAS Common Chemistry |
| 185.60999999999999 g/mol | RDKit | |
| 185.024356176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LMIZLNPFTRQPSF-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 184.4-185.7 °C | CAS Common Chemistry |
| Name | (αS)-α-Amino-2-chlorobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.4243999999999999 | RDKit |
| Molar Refractivity | 46.01620000000001 | RDKit |
