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Roxarsone
CAS: 121-19-7 | C6H6AsNO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-19-7
Molecular Formula:
C6H6AsNO6
Molecular Mass:
263.04 g/mol
Names and Synonyms:
Roxarsone
Arsonic acid, As-(4-hydroxy-3-nitrophenyl)-
Benzenearsonic acid, 4-hydroxy-3-nitro-
Arsonic acid, (4-hydroxy-3-nitrophenyl)-
As-(4-Hydroxy-3-nitrophenyl)arsonic acid
Aklomix-3
4-Hydroxy-3-nitrobenzenearsonic acid
4-Hydroxy-3-nitrophenylarsonic acid
2-Nitro-1-hydroxybenzene-4-arsonic acid
3-Nitro-4-hydroxybenzenearsonic acid
3-Nitro-4-hydroxyphenylarsonic acid
Ristat
Roxarsone
Ren-O-sal
3-Nitro-10
3-Nitro-20
3-Nitro-50
3-Nitro-80
3-Nitro
p-Hydroxy-m-nitrophenylarsonic acid
NSC 2101
Identifiers:
SMILES:
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
InChI:
InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
Key Properties
Density
2.02 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 | 263.04 g/mol | CAS Common Chemistry |
| 263.037 g/mol | RDKit | |
| 262.941108412 g/mol | RDKit | |
| Density | 2.02 g/cm³ | CAS Common Chemistry |
| 2.02 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Roxarsone | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1O)[As](=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XMVJITFPVVRMHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Roxarsone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.9 Ų | RDKit |
| LogP | -1.1386000000000003 | RDKit |
| Molar Refractivity | 45.27330000000001 | RDKit |
