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Deuterated Dmf
CAS: 4472-41-7 | C3H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4472-41-7
Molecular Formula:
C3H7NO
Molecular Weight:
80.13771244599998 g/mol
Names and Synonyms:
Deuterated Dmf
Common Name
1-Deuterio-N,N-bis(trideuteriomethyl)formamide
Synonym
d7-N,N-Dimethylformamide
Synonym
d7-DMF
Synonym
DMF-d7
Synonym
Perdeuterodimethylformamide
Synonym
Dimethylformamide-d7
Synonym
N,N-Dimethylformamide-d7
Synonym
Formamide-1-d, N,N-di(methyl-d3)-
Synonym
Identifiers:
SMILES:
[2H]C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI:
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3/i1D3,2D3,3D
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 | 80.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Deuterated_DMF None | Legacy Database |
| cas-canonical-smile | O=CN(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3/i1D3,2D3,3D None | Legacy Database |
| cas-inchi-key | InChIKey=ZMXDDKWLCZADIW-YYWVXINBSA-N None | Legacy Database |
| cas-name | N,N-Dimethylformamide-d7 None | Legacy Database |
| wikipedia-name | Deuterated DMF None | Legacy Database |
| LogP | -0.2956000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 80.13771244599998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 80.09670106599998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.750999999999998 | RDKit |