Back to Search
Molecule
2-Benzoylpyrrole
CAS: 7697-46-3 · C11H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7697-46-3
- Molecular Formula
- C11H9NO
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
7697-46-3
SMILES
O=C(c1ccccc1)c1ccc[nH]1
InChI Key
NFGGQMYSOLVBLF-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H
Names and Synonyms
- 2-Benzoylpyrrole Synonym
- Methanone, phenyl-1H-pyrrol-2-yl- Synonym
- Ketone, phenyl pyrrol-2-yl Synonym
- Phenyl-1H-pyrrol-2-ylmethanone Synonym
- 2-Benzoylpyrrole Synonym
- Pyrrol-2-yl phenyl ketone Synonym
- Phenyl(1H-pyrrol-2-yl)methanone Synonym
- NSC 75585 Synonym
- 2-Benzoyl-1H-pyrrole Synonym
- Phenyl pyrrol-2-yl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.199 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=CN2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H | CAS Common Chemistry |
| InChI Key | InChIKey=NFGGQMYSOLVBLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C | CAS Common Chemistry |
| Name | 2-Benzoylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.2456999999999994 | RDKit |
| 2.2457 | RDKit | |
| Molar Refractivity | 50.667200000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.068413908 g/mol | RDKit |
| Boiling Point | 175-180 °C @ 0.25 Torr | CAS Common Chemistry |
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 = 171.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO.
