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2-Acetylpyrrole
CAS: 1072-83-9 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-83-9
Molecular Formula:
C6H7NO
Molecular Mass:
109.13 g/mol
Names and Synonyms:
2-Acetylpyrrole
Ethanone, 1-(1H-pyrrol-2-yl)-
Ketone, methyl pyrrol-2-yl
Ketone, methyl 2-pyrryl
1-(1H-Pyrrol-2-yl)ethanone
2-Acetylpyrrole
Methyl pyrrol-2-yl ketone
1-(2-Pyrrolyl)-1-ethanone
2-Pyrrolyl methyl ketone
(2-Pyrrolyl)ethanone
2-Acetyl-1H-pyrrole
NSC 42861
2-Acetyl-1H-indole
1-(1H-Pyrrole-2-yl)ethanone
1H-Pyrrol-2-yl methyl ketone
1-(1H-Pyrrol-2-yl)ethan-1-one
1-(Pyrrol-2-yl)ethanone
Identifiers:
SMILES:
CC(=O)c1ccc[nH]1
InChI:
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Melting Point
90 °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 | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999997 g/mol | RDKit | |
| 109.052763844 g/mol | RDKit | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CN1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGJQUJNPMOYEJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | 2-Acetylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 1.2173 | RDKit |
| Molar Refractivity | 30.797199999999993 | RDKit |
