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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
Names and Synonyms:
Acetamide, N-(3-Aminophenyl)-, Hydrochloride (1:1)
Acetamide, N-(3-aminophenyl)-, hydrochloride (1:1)
Acetamide, N-(3-aminophenyl)-, monohydrochloride
3-Acetylaminoaniline hydrochloride
1-Acetylamino-3-aminobenzene hydrochloride
N-(3-Aminophenyl)acetamide hydrochloride
m-Aminoacetanilide hydrochloride
3-Aminoacetanilide hydrochloride
3-Acetamidoanilinium chloride
Identifiers:
SMILES:
CC(O)=Nc1cccc(N)c1.Cl
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
Key Properties
Melting Point
248-251 °C
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 | 186.64 g/mol | CAS Common Chemistry |
| 186.64199999999997 g/mol | RDKit | |
| 186.055990652 g/mol | RDKit | |
| 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 | RDKit |
