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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
Names and Synonyms:
1-Pyrrolidinecarbonyl Chloride
1-Pyrrolidinecarbonyl chloride
1-Pyrrolidinylcarbonyl chloride
Pyrrolidine-1-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)N1CCCC1
InChI:
InChI=1S/C5H8ClNO/c6-5(8)7-3-1-2-4-7/h1-4H2
Key Properties
Boiling Point
94-96 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.21 g/cm³
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 | 133.58 g/mol | CAS Common Chemistry |
| 133.578 g/mol | RDKit | |
| 133.029441556 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2120 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 94-96 °C @ Press: 5 Torr | 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 |
| LogP | 1.441 | RDKit |
| Molar Refractivity | 32.05599999999999 | RDKit |
