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1-Phenylpyrrole
CAS: 635-90-5 | C10H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
635-90-5
Molecular Formula:
C10H9N
Molecular Weight:
143.189 g/mol
Names and Synonyms:
1-Phenylpyrrole
N-Phenyl-1H-pyrrole
NSC 16581
N-Pyrrolobenzene
N-Phenylpyrrole
1-Phenylpyrrole
1-Phenyl-1H-pyrrole
Pyrrole, 1-phenyl-
1H-Pyrrole, 1-phenyl-
Identifiers:
SMILES:
c1ccc(-n2cccc2)cc1
InChI:
InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.189 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 4.93 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.4773000000000005 | RDKit |
| molecular_mass | 143.19 g/mol | Legacy Database |
| cas-boiling-point | 234 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)N2C=CC=C2 None | Legacy Database |
| cas-inchi | InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H None | Legacy Database |
| cas-inchi-key | InChIKey=GEZGAZKEOUKLBR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 62 °C None | Legacy Database |
| cas-name | 1-Phenylpyrrole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.76900000000003 | RDKit |
