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Molecule
1-Pyrrolidinecarbonyl Chloride
CAS: 1192-63-8 · C5H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1192-63-8
- Molecular Formula
- C5H8ClNO
- Molecular Mass
- 133.58 g/mol
Identifiers
CAS Registry Number
1192-63-8
SMILES
O=C(Cl)N1CCCC1
InChI Key
XACWJIQLDLUFSR-UHFFFAOYSA-N
InChI
InChI=1S/C5H8ClNO/c6-5(8)7-3-1-2-4-7/h1-4H2
Names and Synonyms
- 1-Pyrrolidinecarbonyl Chloride Systematic Name
- 1-Pyrrolidinecarbonyl chloride Synonym
- 1-Pyrrolidinylcarbonyl chloride Synonym
- Pyrrolidine-1-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.58 g/mol | CAS Common Chemistry |
| 133.578 g/mol | RDKit | |
| 133.575 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2120 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(Cl)N1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8ClNO/c6-5(8)7-3-1-2-4-7/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XACWJIQLDLUFSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pyrrolidinecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.441 | RDKit |
| 1.57 | chempirical lib | |
| Molar Refractivity | 32.05599999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 133.029441556 g/mol | RDKit |
| Boiling Point | 94-96 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 133.58 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
