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2-Furanacetic Acid, Α-(Methoxyimino)-, Ammonium Salt (1:1), (Αz)-
CAS: 97148-39-5 | C7H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97148-39-5
Molecular Formula:
C7H10N2O4
Molecular Mass:
186.17 g/mol
Names and Synonyms:
2-Furanacetic Acid, Α-(Methoxyimino)-, Ammonium Salt (1:1), (Αz)-
2-Furanacetic acid, α-(methoxyimino)-, ammonium salt (1:1), (αZ)-
2-Furanacetic acid, α-(methoxyimino)-, ammonium salt, (Z)-
2-Furanacetic acid, α-(methoxyimino)-, ammonium salt, (αZ)-
Identifiers:
SMILES:
CO/N=C(C(=O)O)c1ccco1.N
InChI:
InChI=1S/C7H7NO4.H3N/c1-11-8-6(7(9)10)5-3-2-4-12-5;/h2-4H,1H3,(H,9,10);1H3/b8-6-;
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 | 186.17 g/mol | CAS Common Chemistry |
| 186.16699999999997 g/mol | RDKit | |
| 186.0640568 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=NOC)C=1OC=CC1.N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO4.H3N/c1-11-8-6(7(9)10)5-3-2-4-12-5;/h2-4H,1H3,(H,9,10);1H3/b8-6-; | CAS Common Chemistry |
| InChI Key | InChIKey=ZWNSXPIVYODLLM-PHZXCRFESA-N | CAS Common Chemistry |
| Name | 2-Furanacetic acid, α-(methoxyimino)-, ammonium salt (1:1), (αZ)- | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.03 Ų | RDKit |
| LogP | 0.8767000000000003 | RDKit |
| Molar Refractivity | 44.91190000000001 | RDKit |
