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Molecule
1-Furfurylpyrrole
CAS: 1438-94-4 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1438-94-4
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
1438-94-4
SMILES
c1coc(Cn2cccc2)c1
InChI Key
BTBFUBUCCJKJOZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
Names and Synonyms
- 1-Furfurylpyrrole Systematic Name
- 1H-Pyrrole, 1-(2-furanylmethyl)- Synonym
- Pyrrole, 1-furfuryl- Synonym
- 1-(2-Furanylmethyl)-1H-pyrrole Synonym
- 1-Furfurylpyrrole Synonym
- N-(2-Furfuryl)pyrrole Synonym
- N-Furfurylpyrrole Synonym
- 1-(2-Furylmethyl)pyrrole Synonym
- N-(2-Furylmethyl)-1H-Pyrrole Synonym
- 1-(Furan-2-ylmethyl)pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 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 |
| 1 | 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 |
| 2.1294 | RDKit | |
| Molar Refractivity | 42.242000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
