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2,5-Dimethyl-1-Phenylpyrrole
CAS: 83-24-9 | C12H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-24-9
Molecular Formula:
C12H13N
Molecular Mass:
171.24 g/mol
Names and Synonyms:
2,5-Dimethyl-1-Phenylpyrrole
1H-Pyrrole, 2,5-dimethyl-1-phenyl-
Pyrrole, 2,5-dimethyl-1-phenyl-
2,5-Dimethyl-1-phenyl-1H-pyrrole
2,5-Dimethyl-1-phenylpyrrole
1-Phenyl-2,5-dimethylpyrrole
N-Phenyl-2,5-dimethylpyrrole
NSC 163170
Identifiers:
SMILES:
Cc1ccc(C)n1-c1ccccc1
InChI:
InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3
Key Properties
Boiling Point
60-61 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
51-52 °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 | 171.24 g/mol | CAS Common Chemistry |
| 171.24300000000002 g/mol | RDKit | |
| 171.104799416 g/mol | RDKit | |
| Boiling Point | 60-61 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)N2C(=CC=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JNXIFVSGXLGULI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-52 °C | CAS Common Chemistry |
| Name | 2,5-Dimethyl-1-phenylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 3.0941400000000012 | RDKit |
| Molar Refractivity | 55.24300000000003 | RDKit |
