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Α-(Aminomethyl)-2-Furanmethanol
CAS: 2745-22-4 | C6H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2745-22-4
Molecular Formula:
C6H9NO2
Molecular Weight:
127.14299999999997 g/mol
Names and Synonyms:
Α-(Aminomethyl)-2-Furanmethanol
2-Amino-1-(furan-2-yl)ethanol
2-(1-Hydroxy-2-aminoethyl)-furan
2-Amino-1-(furan-2-yl)ethan-1-ol
2-Amino-1-(2-furyl)ethanol
α-(Aminomethyl)-2-furanmethanol
Furfuryl alcohol, α-(aminomethyl)-
2-Furanmethanol, α-(aminomethyl)-
Identifiers:
SMILES:
NCC(O)c1ccco1
InChI:
InChI=1S/C6H9NO2/c7-4-5(8)6-2-1-3-9-6/h1-3,5,8H,4,7H2
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 | 127.14299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.39 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.2717 | RDKit |
| molecular_mass | 127.14 g/mol | Legacy Database |
| cas-boiling-point | 108 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | OC(C=1OC=CC1)CN None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO2/c7-4-5(8)6-2-1-3-9-6/h1-3,5,8H,4,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JWQAFPHYLSGNSK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 87 °C @ Solvent: Acetonitrile None | Legacy Database |
| cas-name | α-(Aminomethyl)-2-furanmethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.7222 | RDKit |
