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Ammonium Carbamate
CAS: 1111-78-0 | CH6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1111-78-0
Molecular Formula:
CH6N2O2
Molecular Weight:
78.071 g/mol
Names and Synonyms:
Ammonium Carbamate
Common Name
Carbamic acid, monoammonium salt
Synonym
Ammonium carbamate
Synonym
Carbamic acid, ammonium salt (1:1)
Synonym
Identifiers:
SMILES:
N.NC(=O)O
InChI:
InChI=1S/CH3NO2.H3N/c2-1(3)4;/h2H2,(H,3,4);1H3
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 | 78.07 g/mol | Legacy Database |
| density | 1.38 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ammonium_carbamate None | Legacy Database |
| cas-canonical-smile | O=C(O)N.N None | Legacy Database |
| cas-density | 1.38 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH3NO2.H3N/c2-1(3)4;/h2H2,(H,3,4);1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BVCZEBOGSOYJJT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ammonium carbamate None | Legacy Database |
| wikipedia-name | Ammonium carbamate None | Legacy Database |
| LogP | -0.21490000000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 78.071 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 78.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 98.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.234299999999998 | RDKit |