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Molecule
2-Chloro-1-(1-Pyrrolidinyl)Ethanone
CAS: 20266-00-6 · C6H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20266-00-6
- Molecular Formula
- C6H10ClNO
- Molecular Mass
- 147.61 g/mol
Identifiers
CAS Registry Number
20266-00-6
SMILES
O=C(CCl)N1CCCC1
InChI Key
AAOSLLBWWRKJIR-UHFFFAOYSA-N
InChI
InChI=1S/C6H10ClNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2
Names and Synonyms
- 2-Chloro-1-(1-Pyrrolidinyl)Ethanone Synonym
- Ethanone, 2-chloro-1-(1-pyrrolidinyl)- Synonym
- Pyrrolidine, 1-(chloroacetyl)- Synonym
- 2-Chloro-1-(1-pyrrolidinyl)ethanone Synonym
- 1-(Chloroacetyl)pyrrolidine Synonym
- Pyrrolidylcarbonylmethyl chloride Synonym
- N-(Chloroacetyl)pyrrolidine Synonym
- 2-Chloro-1-(pyrrolidin-1-yl)ethanone Synonym
- 2-Chloro-1-(pyrrolidin-1-yl)ethan-1-one Synonym
- 1-(2-Chloroacetyl)pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.61 g/mol | CAS Common Chemistry |
| 147.605 g/mol | RDKit | |
| 147.602 g/mol | chempirical lib | |
| InChI Key | InChIKey=AAOSLLBWWRKJIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-46 °C | 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.8476 | RDKit |
| Molar Refractivity | 36.534 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 147.04509162 g/mol | RDKit |
| Boiling Point | 112 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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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.
External Resources
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MW = 147.61 g/mol. Edit any field — others recompute live.
