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(S)-1-(2-Chloroacetyl)Pyrrolidine-2-Carbonitrile
CAS: 207557-35-5 | C7H9ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
207557-35-5
Molecular Formula:
C7H9ClN2O
Molecular Mass:
172.61 g/mol
Names and Synonyms:
(S)-1-(2-Chloroacetyl)Pyrrolidine-2-Carbonitrile
2-Pyrrolidinecarbonitrile, 1-(2-chloroacetyl)-, (2S)-
2-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-, (2S)-
(2S)-1-(2-Chloroacetyl)-2-pyrrolidinecarbonitrile
1-Chloroacetyl-2-(S)-cyanopyrrolidine
(S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile
(2S)-1-chloroacetylpyrrolidine-2-carbonitrile
(2S)-1-(Chloroacetyl)-2-pyrrolidinecarbonitrile
(2S)-N-Chloroacetyl-2-cyanopyrrolidine
1-(2-Chloroacetyl)-(2S)-pyrrolidine carbonitrile
(S)-1-(Chloroacetyl)pyrrolidine-2-carbonitrile
2-Pyrrolidinecarbonitrile 1-(2-chloroacetyl)-, (2S)-
Identifiers:
SMILES:
N#C[C@@H]1CCCN1C(=O)CCl
InChI:
InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1
Key Properties
Melting Point
52-53 °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 | 172.61 g/mol | CAS Common Chemistry |
| 172.615 g/mol | RDKit | |
| 172.040340588 g/mol | RDKit | |
| Canonical SMILES | N#CC1N(C(=O)CCl)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YCWRPKBYQZOLCD-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C | CAS Common Chemistry |
| Name | (S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.1 Ų | RDKit |
| LogP | 0.7397799999999999 | RDKit |
| Molar Refractivity | 41.06800000000002 | RDKit |
