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Molecule
Β-(2-Amino-2-Oxoethyl)-4-Chlorobenzenepropanoic Acid
CAS: 1141-23-7 · C11H12ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1141-23-7
- Molecular Formula
- C11H12ClNO3
- Molecular Mass
- 241.67 g/mol
Identifiers
CAS Registry Number
1141-23-7
SMILES
N=C(O)CC(CC(=O)O)c1ccc(Cl)cc1
InChI Key
NLCJVRPOYTZTMS-UHFFFAOYSA-N
InChI
InChI=1S/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)
Names and Synonyms
- Β-(2-Amino-2-Oxoethyl)-4-Chlorobenzenepropanoic Acid Synonym
- Benzenepropanoic acid, β-(2-amino-2-oxoethyl)-4-chloro- Synonym
- Glutaramic acid, 3-(p-chlorophenyl)- Synonym
- β-(2-Amino-2-oxoethyl)-4-chlorobenzenepropanoic acid Synonym
- 3-(p-Chlorophenyl)glutaramic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.67 g/mol | CAS Common Chemistry |
| 241.674 g/mol | RDKit | |
| 241.671 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC(C1=CC=C(Cl)C=C1)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=NLCJVRPOYTZTMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C | CAS Common Chemistry |
| Name | β-(2-Amino-2-oxoethyl)-4-chlorobenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.38 Ų | RDKit |
| LogP | 2.823670000000001 | RDKit |
| 2.8237 | RDKit | |
| Molar Refractivity | 61.41830000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 241.050570924 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 |
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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 = 241.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12ClNO3.
