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Phenol, 3-Amino-, Hydrochloride (1:1)
CAS: 51-81-0 | C6H8ClNO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
51-81-0
Molecular Formula:
C6H8ClNO
Molecular Mass:
145.59 g/mol
Names and Synonyms:
Phenol, 3-Amino-, Hydrochloride (1:1)
Phenol, 3-amino-, hydrochloride (1:1)
Phenol, 3-amino-, hydrochloride
m-Aminophenol hydrochloride
3-Aminophenol hydrochloride
Identifiers:
SMILES:
Cl.Nc1cccc(O)c1
InChI:
InChI=1S/C6H7NO.ClH/c7-5-2-1-3-6(8)4-5;/h1-4,8H,7H2;1H
Key Properties
Melting Point
226-228 °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 | 145.59 g/mol | CAS Common Chemistry |
| 145.589 g/mol | RDKit | |
| 145.029441556 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO.ClH/c7-5-2-1-3-6(8)4-5;/h1-4,8H,7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DCBCSMXGLXAXDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226-228 °C | CAS Common Chemistry |
| Name | Phenol, 3-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.3961999999999999 | RDKit |
| Molar Refractivity | 39.76720000000002 | RDKit |
