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Urea, N-(3-Aminophenyl)-, Hydrochloride (1:1)
CAS: 59690-88-9 | C7H10ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59690-88-9
Molecular Formula:
C7H10ClN3O
Molecular Mass:
187.63 g/mol
Names and Synonyms:
Urea, N-(3-Aminophenyl)-, Hydrochloride (1:1)
Urea, N-(3-aminophenyl)-, hydrochloride (1:1)
Urea, (3-aminophenyl)-, monohydrochloride
1-(3-Aminophenyl)urea hydrochloride
(3-Aminophenyl)-urea monohydrochloride
(3-Aminophenyl)-urea hydrochloride
Identifiers:
SMILES:
Cl.N=C(O)Nc1cccc(N)c1
InChI:
InChI=1S/C7H9N3O.ClH/c8-5-2-1-3-6(4-5)10-7(9)11;/h1-4H,8H2,(H3,9,10,11);1H
Key Properties
Melting Point
>275 °C @ Solvent: Ethanol, 85%
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 187.63 g/mol | CAS Common Chemistry |
| 187.05123962 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(N)NC=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3O.ClH/c8-5-2-1-3-6(4-5)10-7(9)11;/h1-4H,8H2,(H3,9,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VTTUKXZEJFCOIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >275 °C @ Solvent: Ethanol, 85% | CAS Common Chemistry |
| Name | Urea, N-(3-aminophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.13 Ų | RDKit |
| LogP | 1.59527 | RDKit |
| Molar Refractivity | 52.08060000000001 | RDKit |
