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2-Furanmethanamine
CAS: 617-89-0 | C5H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-89-0
Molecular Formula:
C5H7NO
Molecular Weight:
97.11699999999998 g/mol
Names and Synonyms:
2-Furanmethanamine
2-Furanmethanamine
Furfurylamine
2-Furanmethylamine
2-(Aminomethyl)furan
2-Furfurylamine
α-Furfurylamine
(2-Furylmethyl)amine
(2-Furanylmethyl)amine
2-Furylmethanamine
NSC 49136
NSC 61168
(Furan-2-yl)methanamine
1-(2-Furanyl)methanamine
Furan-2-ylmethylamine
Identifiers:
SMILES:
NCc1ccco1
InChI:
InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 97.12 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-boiling-point | 145.5 °C None | Legacy Database |
| cas-canonical-smile | O1C=CC=C1CN None | Legacy Database |
| cas-density | 1.0533 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DDRPCXLAQZKBJP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Furanmethanamine None | Legacy Database |
| LogP | 0.7383000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 97.11699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 39.16 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.5994 | RDKit |
