Back to Search
Molecule
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
Identifiers
CAS Registry Number
121-19-7
SMILES
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
InChI Key
XMVJITFPVVRMHC-UHFFFAOYSA-N
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)
Names and Synonyms
- Roxarsone Synonym
- Arsonic acid, As-(4-hydroxy-3-nitrophenyl)- Synonym
- Benzenearsonic acid, 4-hydroxy-3-nitro- Synonym
- Arsonic acid, (4-hydroxy-3-nitrophenyl)- Synonym
- As-(4-Hydroxy-3-nitrophenyl)arsonic acid Synonym
- Aklomix-3 Synonym
- 4-Hydroxy-3-nitrobenzenearsonic acid Synonym
- 4-Hydroxy-3-nitrophenylarsonic acid Synonym
- 2-Nitro-1-hydroxybenzene-4-arsonic acid Synonym
- 3-Nitro-4-hydroxybenzenearsonic acid Synonym
- 3-Nitro-4-hydroxyphenylarsonic acid Synonym
- Ristat Synonym
- Roxarsone Synonym
- Ren-O-sal Synonym
- 3-Nitro-10 Synonym
- 3-Nitro-20 Synonym
- 3-Nitro-50 Synonym
- 3-Nitro-80 Synonym
- 3-Nitro Synonym
- p-Hydroxy-m-nitrophenylarsonic acid Synonym
- NSC 2101 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.04 g/mol | CAS Common Chemistry |
| 263.037 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 |
| 116.06 Ų | chempirical lib | |
| LogP | -1.1386000000000003 | RDKit |
| -1.1386 | RDKit | |
| Molar Refractivity | 45.27330000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 262.941108412 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 263.04 g/mol; density = 2.020 g/mL. Edit any field — others recompute live.
