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Molecule
Nitarsone
CAS: 98-72-6 · C6H6AsNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-72-6
- Molecular Formula
- C6H6AsNO5
- Molecular Mass
- 247.04 g/mol
Identifiers
CAS Registry Number
98-72-6
SMILES
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
InChI Key
FUUFQLXAIUOWML-UHFFFAOYSA-N
InChI
InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)
Names and Synonyms
- Nitarsone Common Name
- Arsonic acid, As-(4-nitrophenyl)- Synonym
- Benzenearsonic acid, p-nitro- Synonym
- Arsonic acid, (4-nitrophenyl)- Synonym
- As-(4-Nitrophenyl)arsonic acid Synonym
- Nitarsone Synonym
- p-Nitrobenzenearsonic acid Synonym
- (4-Nitrophenyl)arsonic acid Synonym
- 4-Nitrobenzenearsonic acid Synonym
- (p-Nitrophenyl)arsonic acid Synonym
- Histostat 50 Synonym
- Hep-a-Stat Synonym
- Histostat Synonym
- Nitarson Synonym
- NSC 5085 Synonym
- p-Nitrophenyl arsenic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Nitarsone | CAS Common Chemistry |
| Molecular Mass | 247.04 g/mol | CAS Common Chemistry |
| 247.03799999999998 g/mol | RDKit | |
| 247.038 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 |
| 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 |
| 95.83 Ų | chempirical lib | |
| LogP | -0.8442000000000001 | RDKit |
| -0.8442 | RDKit | |
| Molar Refractivity | 43.608500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 246.946193792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 247.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6AsNO5.
