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2,5-Dimethyl-1-Phenyl-1H-Pyrrole-3-Carboxaldehyde
CAS: 83-18-1 | C13H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-18-1
Molecular Formula:
C13H13NO
Molecular Mass:
199.25 g/mol
Names and Synonyms:
2,5-Dimethyl-1-Phenyl-1H-Pyrrole-3-Carboxaldehyde
1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-
Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-
2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxaldehyde
3-Formyl-2,5-dimethyl-1-phenylpyrrole
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
NSC 68230
2,5-Dimethyl-1-phenylpyrrole-3-carbaldehyde
2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde
Identifiers:
SMILES:
Cc1cc(C=O)c(C)n1-c1ccccc1
InChI:
InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3
Key Properties
Boiling Point
190 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
89-90 °C (decomp)
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 | 199.25 g/mol | CAS Common Chemistry |
| 199.25300000000001 g/mol | RDKit | |
| 199.099714036 g/mol | RDKit | |
| Boiling Point | 190 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=C(N(C=2C=CC=CC2)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNROIXNEIZSESG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C (decomp) | CAS Common Chemistry |
| Name | 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 2.9066400000000012 | RDKit |
| Molar Refractivity | 60.630500000000026 | RDKit |
