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2,5-Dimethylpyrrole
CAS: 625-84-3 | C6H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-84-3
Molecular Formula:
C6H9N
Molecular Mass:
95.15 g/mol
Names and Synonyms:
2,5-Dimethylpyrrole
1H-Pyrrole, 2,5-dimethyl-
Pyrrole, 2,5-dimethyl-
2,5-Dimethyl-1H-pyrrole
2,5-Dimethylpyrrole
NSC 4507
Identifiers:
SMILES:
Cc1ccc(C)[nH]1
InChI:
InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
Key Properties
Boiling Point
171 °C
CAS Common Chemistry
Melting Point
7.7 °C
CAS Common Chemistry
Density
0.93 g/cm³
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 | 95.15 g/mol | CAS Common Chemistry |
| 95.14500000000001 g/mol | RDKit | |
| 95.073499288 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9281 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(NC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAPNRQCYSFBWDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.7 °C | CAS Common Chemistry |
| Name | 2,5-Dimethylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 1.63154 | RDKit |
| Molar Refractivity | 30.26669999999999 | RDKit |
