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Molecule
Urea, N-(3-Aminophenyl)-, Hydrochloride (1:1)
CAS: 59690-88-9 · C7H10ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59690-88-9
- Molecular Formula
- C7H10ClN3O
- Molecular Mass
- 187.63 g/mol
Identifiers
CAS Registry Number
59690-88-9
SMILES
Cl.N=C(O)Nc1cccc(N)c1
InChI Key
VTTUKXZEJFCOIL-UHFFFAOYSA-N
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
Names and Synonyms
- Urea, N-(3-Aminophenyl)-, Hydrochloride (1:1) Synonym
- Urea, N-(3-aminophenyl)-, hydrochloride (1:1) Synonym
- Urea, (3-aminophenyl)-, monohydrochloride Synonym
- 1-(3-Aminophenyl)urea hydrochloride Synonym
- (3-Aminophenyl)-urea monohydrochloride Synonym
- (3-Aminophenyl)-urea hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.63 g/mol | CAS Common Chemistry |
| 187.627 g/mol | chempirical lib | |
| 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 |
| 1.5953 | RDKit | |
| Molar Refractivity | 52.08060000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.05123962 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 187.63 g/mol. Edit any field — others recompute live.
