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Molecule
1-Phenylpyrrole
CAS: 635-90-5 · C10H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 635-90-5
- Molecular Formula
- C10H9N
- Molecular Mass
- 143.19 g/mol
Identifiers
CAS Registry Number
635-90-5
SMILES
c1ccc(-n2cccc2)cc1
InChI Key
GEZGAZKEOUKLBR-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H
Names and Synonyms
- 1-Phenylpyrrole Systematic Name
- 1H-Pyrrole, 1-phenyl- Synonym
- Pyrrole, 1-phenyl- Synonym
- 1-Phenyl-1H-pyrrole Synonym
- 1-Phenylpyrrole Synonym
- N-Phenylpyrrole Synonym
- N-Pyrrolobenzene Synonym
- NSC 16581 Synonym
- N-Phenyl-1H-pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.189 g/mol | RDKit | |
| 144.197 g/mol | chempirical lib | |
| Boiling Point | 234 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)N2C=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=GEZGAZKEOUKLBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 1-Phenylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 2.4773000000000005 | RDKit |
| 2.4773 | RDKit | |
| Molar Refractivity | 45.76900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 143.073499288 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
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MW = 143.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9N.
