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O-Arsanilic Acid
CAS: 2045-00-3 | C6H8AsNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2045-00-3
Molecular Formula:
C6H8AsNO3
Molecular Mass:
217.06 g/mol
Names and Synonyms:
O-Arsanilic Acid
Arsonic acid, As-(2-aminophenyl)-
o-Arsanilic acid
Arsonic acid, (2-aminophenyl)-
As-(2-Aminophenyl)arsonic acid
o-Aminobenzenearsonic acid
2-Aminobenzenearsonic acid
(o-Aminophenyl)arsonic acid
2-Arsanilic acid
(2-Aminophenyl)arsonic acid
NSC 12611
Identifiers:
SMILES:
Nc1ccccc1[As](=O)(O)O
InChI:
InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)
Key Properties
Melting Point
153-154 °C
CAS Common Chemistry
Density
1.79 g/cm³
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 | 217.06 g/mol | CAS Common Chemistry |
| 217.056 g/mol | RDKit | |
| 216.972014616 g/mol | RDKit | |
| Density | 1.79 g/cm³ | CAS Common Chemistry |
| 1.79 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=[As](O)(O)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LQCOCUQCZYAYQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | o-Arsanilic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
| LogP | -1.1702000000000004 | RDKit |
| Molar Refractivity | 41.36650000000001 | RDKit |
