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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
Names and Synonyms:
2-Benzoylpyrrole
Methanone, phenyl-1H-pyrrol-2-yl-
Ketone, phenyl pyrrol-2-yl
Phenyl-1H-pyrrol-2-ylmethanone
2-Benzoylpyrrole
Pyrrol-2-yl phenyl ketone
Phenyl(1H-pyrrol-2-yl)methanone
NSC 75585
2-Benzoyl-1H-pyrrole
Phenyl pyrrol-2-yl ketone
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccc[nH]1
InChI:
InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H
Key Properties
Boiling Point
175-180 °C @ Press: 0.25 Torr
CAS Common Chemistry
Melting Point
78-79 °C
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 | 171.20 g/mol | CAS Common Chemistry |
| 171.199 g/mol | RDKit | |
| 171.068413908 g/mol | RDKit | |
| Boiling Point | 175-180 °C @ Press: 0.25 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 50.667200000000015 | RDKit |
