Back to Search
Molecule
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
Identifiers
CAS Registry Number
2051-97-0
SMILES
c1ccc(Cn2cccc2)cc1
InChI Key
FNEQHKCQXDKYEO-UHFFFAOYSA-N
InChI
InChI=1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2
Names and Synonyms
- N-Benzylpyrrole Synonym
- 1H-Pyrrole, 1-(phenylmethyl)- Synonym
- Pyrrole, 1-benzyl- Synonym
- 1-(Phenylmethyl)-1H-pyrrole Synonym
- 1-Benzylpyrrole Synonym
- N-Benzylpyrrole Synonym
- NSC 116806 Synonym
- NSC 4024 Synonym
- 1-Benzyl-1H-pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.22 g/mol | CAS Common Chemistry |
| 157.216 g/mol | RDKit | |
| 158.224 g/mol | chempirical lib | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0183 g/cm3 @ 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 |
| 0 | 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 |
| 2.5364 | RDKit | |
| Molar Refractivity | 49.976000000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 157.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 157.22 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11N.
