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Nitarsone
CAS: 98-72-6 | C6H6AsNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-72-6
Molecular Formula:
C6H6AsNO5
Molecular Mass:
247.04 g/mol
Names and Synonyms:
Nitarsone
Arsonic acid, As-(4-nitrophenyl)-
Benzenearsonic acid, p-nitro-
Arsonic acid, (4-nitrophenyl)-
As-(4-Nitrophenyl)arsonic acid
Nitarsone
p-Nitrobenzenearsonic acid
(4-Nitrophenyl)arsonic acid
4-Nitrobenzenearsonic acid
(p-Nitrophenyl)arsonic acid
Histostat 50
Hep-a-Stat
Histostat
Nitarson
NSC 5085
p-Nitrophenyl arsenic acid
Identifiers:
SMILES:
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
InChI:
InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)
Key Properties
Melting Point
>310 °C (decomp)
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 | 247.04 g/mol | CAS Common Chemistry |
| 247.03799999999998 g/mol | RDKit | |
| 246.946193792 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitarsone | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)[As](=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FUUFQLXAIUOWML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >310 °C (decomp) | CAS Common Chemistry |
| Name | Nitarsone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.67 Ų | RDKit |
| LogP | -0.8442000000000001 | RDKit |
| Molar Refractivity | 43.608500000000014 | RDKit |
