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Phenol, 2-Amino-, Sulfate (2:1)
CAS: 67845-79-8 | C6H9NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67845-79-8
Molecular Formula:
C6H9NO5S
Molecular Mass:
207.21 g/mol
Names and Synonyms:
Phenol, 2-Amino-, Sulfate (2:1)
Phenol, 2-amino-, sulfate (2:1)
Phenol, 2-amino-, sulfate (2:1) (salt)
Identifiers:
SMILES:
Nc1ccccc1O.O=S(=O)(O)O
InChI:
InChI=1S/C6H7NO.H2O4S/c7-5-3-1-2-4-6(5)8;1-5(2,3)4/h1-4,8H,7H2;(H2,1,2,3,4)
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 | 207.21 g/mol | CAS Common Chemistry |
| 207.207 g/mol | RDKit | |
| 207.020143388 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OC=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO.H2O4S/c7-5-3-1-2-4-6(5)8;1-5(2,3)4/h1-4,8H,7H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=BNOCVKCSBKRYHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 2-amino-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.85000000000001 Ų | RDKit |
| LogP | 0.3216000000000001 | RDKit |
| Molar Refractivity | 46.696600000000004 | RDKit |
