Back to Search
Α-Amino-4-Chlorobenzeneacetic Acid
CAS: 7292-70-8 | C8H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7292-70-8
Molecular Formula:
C8H8ClNO2
Molecular Mass:
185.61 g/mol
Names and Synonyms:
Α-Amino-4-Chlorobenzeneacetic Acid
Benzeneacetic acid, α-amino-4-chloro-
Glycine, 2-(p-chlorophenyl)-
α-Amino-4-chlorobenzeneacetic acid
2-(4-Chlorophenyl)glycine
DL-2-(p-Chlorophenyl)glycine
DL-(4-Chlorophenyl)glycine
2-Amino-2-(4-chlorophenyl)acetic acid
α-(p-Chlorophenyl)glycine
Identifiers:
SMILES:
NC(C(=O)O)c1ccc(Cl)cc1
InChI:
InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
Key Properties
Melting Point
141 °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 |
|---|
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)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QGJGBYXRJVIYGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | α-Amino-4-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 | 1.4244 | RDKit |
| Molar Refractivity | 46.01620000000001 | RDKit |
