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Carbonic Acid, Compd. With N-Phenylguanidine (1:1)
CAS: 6685-76-3 | C8H11N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6685-76-3
Molecular Formula:
C8H11N3O3
Molecular Mass:
197.19 g/mol
Names and Synonyms:
Carbonic Acid, Compd. With N-Phenylguanidine (1:1)
Carbonic acid, compd. with N-phenylguanidine (1:1)
Carbonic acid, compd. with phenylguanidine (1:1)
Guanidine, phenyl-, carbonate (1:1)
Phenylguanidine bicarbonate
Phenylguanidine hydrogen carbonate
N-Phenylguanidinium carbonate
1-Phenylguanidine carbonate
Identifiers:
SMILES:
N=C(N)Nc1ccccc1.O=C(O)O
InChI:
InChI=1S/C7H9N3.CH2O3/c8-7(9)10-6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H4,8,9,10);(H2,2,3,4)
Key Properties
Melting Point
220 °C (decomp) @ Solvent: Water
CAS Common Chemistry
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 | 197.19 g/mol | CAS Common Chemistry |
| 197.194 g/mol | RDKit | |
| 197.080041212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)O.N=C(N)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3.CH2O3/c8-7(9)10-6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H4,8,9,10);(H2,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=XDSYAIICRRZSJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | Carbonic acid, compd. with N-phenylguanidine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 119.43 Ų | RDKit |
| LogP | 1.2143700000000002 | RDKit |
| Molar Refractivity | 52.632400000000004 | RDKit |
