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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 Mass:
147.18 g/mol
Names and Synonyms:
1-Furfurylpyrrole
1H-Pyrrole, 1-(2-furanylmethyl)-
Pyrrole, 1-furfuryl-
1-(2-Furanylmethyl)-1H-pyrrole
1-Furfurylpyrrole
N-(2-Furfuryl)pyrrole
N-Furfurylpyrrole
1-(2-Furylmethyl)pyrrole
N-(2-Furylmethyl)-1H-Pyrrole
1-(Furan-2-ylmethyl)pyrrole
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
Key Properties
Boiling Point
76-78 °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 | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| 147.068413908 g/mol | RDKit | |
| Boiling Point | 76-78 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=CC=C1CN2C=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BTBFUBUCCJKJOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Furfurylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.07 Ų | RDKit |
| LogP | 2.1294000000000004 | RDKit |
| Molar Refractivity | 42.242000000000026 | RDKit |
