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Molecule
Carbonic Acid, Compd. With N-Phenylguanidine (1:1)
CAS: 6685-76-3 · C8H11N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6685-76-3
- Molecular Formula
- C8H11N3O3
- Molecular Mass
- 197.19 g/mol
Identifiers
CAS Registry Number
6685-76-3
SMILES
N=C(N)Nc1ccccc1.O=C(O)O
InChI Key
XDSYAIICRRZSJX-UHFFFAOYSA-N
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)
Names and Synonyms
- Carbonic Acid, Compd. With N-Phenylguanidine (1:1) Synonym
- Carbonic acid, compd. with N-phenylguanidine (1:1) Synonym
- Carbonic acid, compd. with phenylguanidine (1:1) Synonym
- Guanidine, phenyl-, carbonate (1:1) Synonym
- Phenylguanidine bicarbonate Synonym
- Phenylguanidine hydrogen carbonate Synonym
- N-Phenylguanidinium carbonate Synonym
- 1-Phenylguanidine carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.19 g/mol | CAS Common Chemistry |
| 197.194 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 |
| 107.58 Ų | chempirical lib | |
| LogP | 1.2143700000000002 | RDKit |
| 1.2144 | RDKit | |
| Molar Refractivity | 52.632400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.080041212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 197.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N3O3.
