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Molecule
Acetamide, N-(3-Aminophenyl)-, Hydrochloride (1:1)
CAS: 621-35-2 · C8H11ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-35-2
- Molecular Formula
- C8H11ClN2O
- Molecular Mass
- 186.64 g/mol
Identifiers
CAS Registry Number
621-35-2
SMILES
CC(O)=Nc1cccc(N)c1.Cl
InChI Key
NALDFXSDXQXFPL-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O.ClH/c1-6(11)10-8-4-2-3-7(9)5-8;/h2-5H,9H2,1H3,(H,10,11);1H
Names and Synonyms
- Acetamide, N-(3-Aminophenyl)-, Hydrochloride (1:1) Synonym
- Acetamide, N-(3-aminophenyl)-, hydrochloride (1:1) Synonym
- Acetamide, N-(3-aminophenyl)-, monohydrochloride Synonym
- 3-Acetylaminoaniline hydrochloride Synonym
- 1-Acetylamino-3-aminobenzene hydrochloride Synonym
- N-(3-Aminophenyl)acetamide hydrochloride Synonym
- m-Aminoacetanilide hydrochloride Synonym
- 3-Aminoacetanilide hydrochloride Synonym
- 3-Acetamidoanilinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.64 g/mol | CAS Common Chemistry |
| 186.64199999999997 g/mol | RDKit | |
| 186.642 g/mol | RDKit | |
| 186.639 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NC=1C=CC=C(N)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O.ClH/c1-6(11)10-8-4-2-3-7(9)5-8;/h2-5H,9H2,1H3,(H,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NALDFXSDXQXFPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248-251 °C | CAS Common Chemistry |
| Name | Acetamide, N-(3-aminophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 2.2985 | RDKit |
| Molar Refractivity | 53.50020000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.055990652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 186.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11ClN2O.
