Back to Search
N-Benzylpyrrole
CAS: 2051-97-0 | C11H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2051-97-0
Molecular Formula:
C11H11N
Molecular Mass:
157.22 g/mol
Names and Synonyms:
N-Benzylpyrrole
1H-Pyrrole, 1-(phenylmethyl)-
Pyrrole, 1-benzyl-
1-(Phenylmethyl)-1H-pyrrole
1-Benzylpyrrole
N-Benzylpyrrole
NSC 116806
NSC 4024
1-Benzyl-1H-pyrrole
Identifiers:
SMILES:
c1ccc(Cn2cccc2)cc1
InChI:
InChI=1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2
Key Properties
Boiling Point
247 °C
CAS Common Chemistry
Melting Point
15 °C
CAS Common Chemistry
Density
1.02 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 | 157.22 g/mol | CAS Common Chemistry |
| 157.216 g/mol | RDKit | |
| 157.089149352 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0183 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 247 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CN2C=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FNEQHKCQXDKYEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | N-Benzylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 2.5364000000000004 | RDKit |
| Molar Refractivity | 49.976000000000035 | RDKit |
