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1-Furfurylpyrrole
CAS: 1438-94-4 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1438-94-4
Molecular Formula:
C9H9NO
Molecular Weight:
147.177 g/mol
Names and Synonyms:
1-Furfurylpyrrole
1-(Furan-2-ylmethyl)pyrrole
N-(2-Furylmethyl)-1H-Pyrrole
1-(2-Furylmethyl)pyrrole
N-Furfurylpyrrole
N-(2-Furfuryl)pyrrole
1-Furfurylpyrrole
1-(2-Furanylmethyl)-1H-pyrrole
Pyrrole, 1-furfuryl-
1H-Pyrrole, 1-(2-furanylmethyl)-
Identifiers:
SMILES:
c1coc(Cn2cccc2)c1
InChI:
InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1294000000000004 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-boiling-point | 76-78 °C None | Legacy Database |
| cas-canonical-smile | O1C=CC=C1CN2C=CC=C2 None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BTBFUBUCCJKJOZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Furfurylpyrrole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.242000000000026 | RDKit |
