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Phenol, 3-Amino-, Hydrochloride (1:1)
CAS: 51-81-0 | C6H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-81-0
Molecular Formula:
C6H8ClNO
Molecular Weight:
145.589 g/mol
Names and Synonyms:
Phenol, 3-Amino-, Hydrochloride (1:1)
3-Aminophenol hydrochloride
m-Aminophenol hydrochloride
Phenol, 3-amino-, hydrochloride
Phenol, 3-amino-, hydrochloride (1:1)
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.59 g/mol | Legacy Database |
| cas-canonical-smile | Cl.OC1=CC=CC(N)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO.ClH/c7-5-2-1-3-6(8)4-5;/h1-4,8H,7H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=DCBCSMXGLXAXDM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 226-228 °C None | Legacy Database |
| cas-name | Phenol, 3-amino-, hydrochloride (1:1) None | Legacy Database |
| LogP | 1.3961999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.589 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.029441556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.76720000000002 | RDKit |
