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Molecule
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 Mass
- 78.07 g/mol
Identifiers
CAS Registry Number
1111-78-0
SMILES
N.NC(=O)O
InChI Key
BVCZEBOGSOYJJT-UHFFFAOYSA-N
InChI
InChI=1S/CH3NO2.H3N/c2-1(3)4;/h2H2,(H,3,4);1H3
Names and Synonyms
- Ammonium Carbamate Common Name
- Carbamic acid, ammonium salt (1:1) Synonym
- Ammonium carbamate Synonym
- Carbamic acid, monoammonium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 78.07 g/mol | CAS Common Chemistry |
| 78.071 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.38 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammonium_carbamate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)N.N | CAS Common Chemistry |
| InChI | InChI=1S/CH3NO2.H3N/c2-1(3)4;/h2H2,(H,3,4);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVCZEBOGSOYJJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ammonium carbamate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 98.32000000000001 Ų | RDKit |
| 98.32 Ų | RDKit | |
| LogP | -0.21490000000000015 | RDKit |
| -0.2149 | RDKit | |
| Molar Refractivity | 17.234299999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 78.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 78.07 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
