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4-Phenyl-2-Pyrrolidinone
CAS: 1198-97-6 | C10H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1198-97-6
Molecular Formula:
C10H11NO
Molecular Mass:
161.20 g/mol
Names and Synonyms:
4-Phenyl-2-Pyrrolidinone
2-Pyrrolidinone, 4-phenyl-
4-Phenyl-2-pyrrolidinone
β-Phenyl-γ-aminobutyric acid lactam
4-Phenyl-2-pyrrolidone
3-Phenyl-5-pyrrolidinone
Identifiers:
SMILES:
OC1=NCC(c2ccccc2)C1
InChI:
InChI=1S/C10H11NO/c12-10-6-9(7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
Key Properties
Boiling Point
198-200 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
60 °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 | 161.20 g/mol | CAS Common Chemistry |
| 161.20399999999998 g/mol | RDKit | |
| 161.084063972 g/mol | RDKit | |
| Boiling Point | 198-200 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1NCC(C=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO/c12-10-6-9(7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HOJZEMQCQRPLQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | 4-Phenyl-2-pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.1304 | RDKit |
| Molar Refractivity | 48.73080000000003 | RDKit |
