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1-(2-Chloroacetyl)-L-Proline
CAS: 23500-10-9 | C7H10ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
23500-10-9
Molecular Formula:
C7H10ClNO3
Molecular Mass:
191.61 g/mol
Names and Synonyms:
1-(2-Chloroacetyl)-L-Proline
L-Proline, 1-(2-chloroacetyl)-
Proline, 1-(chloroacetyl)-, L-
L-Proline, 1-(chloroacetyl)-
1-(2-Chloroacetyl)-L-proline
N-α-Chloroacetyl-L-proline
(S)-1-(2-Chloroacetyl)pyrrolidine-2-carboxylic acid
1-(2-ChloroacetyL)proline
(2S)-1-(2-Chloroacetyl)pyrrolidine-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1CCCN1C(=O)CCl
InChI:
InChI=1S/C7H10ClNO3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4H2,(H,11,12)/t5-/m0/s1
Key Properties
Melting Point
112-113 °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 | 191.61 g/mol | CAS Common Chemistry |
| 191.614 g/mol | RDKit | |
| 191.03492086 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCCC1C(=O)O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H10ClNO3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4H2,(H,11,12)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LXDUOIDIFSKLNB-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 1-(2-Chloroacetyl)-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 0.30079999999999996 | RDKit |
| Molar Refractivity | 43.090800000000016 | RDKit |
