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2-Chloro-1-(1-Pyrrolidinyl)Ethanone
CAS: 20266-00-6 | C6H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20266-00-6
Molecular Formula:
C6H10ClNO
Molecular Mass:
147.61 g/mol
Names and Synonyms:
2-Chloro-1-(1-Pyrrolidinyl)Ethanone
Ethanone, 2-chloro-1-(1-pyrrolidinyl)-
Pyrrolidine, 1-(chloroacetyl)-
2-Chloro-1-(1-pyrrolidinyl)ethanone
1-(Chloroacetyl)pyrrolidine
Pyrrolidylcarbonylmethyl chloride
N-(Chloroacetyl)pyrrolidine
2-Chloro-1-(pyrrolidin-1-yl)ethanone
2-Chloro-1-(pyrrolidin-1-yl)ethan-1-one
1-(2-Chloroacetyl)pyrrolidine
Identifiers:
SMILES:
O=C(CCl)N1CCCC1
InChI:
InChI=1S/C6H10ClNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2
Key Properties
Boiling Point
112 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
44-46 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 147.61 g/mol | CAS Common Chemistry |
| 147.605 g/mol | RDKit | |
| 147.04509162 g/mol | RDKit | |
| InChI Key | InChIKey=AAOSLLBWWRKJIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-46 °C | CAS Common Chemistry |
| Boiling Point | 112 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N1CCCC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H10ClNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2 | CAS Common Chemistry |
| Name | 2-Chloro-1-(1-pyrrolidinyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 0.8476 | RDKit |
| Molar Refractivity | 36.534 | RDKit |
