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Molecule
As-(2-Nitrophenyl)Arsonic Acid
CAS: 5410-29-7 · C6H6AsNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5410-29-7
- Molecular Formula
- C6H6AsNO5
- Molecular Mass
- 247.04 g/mol
Identifiers
CAS Registry Number
5410-29-7
SMILES
O=[N+]([O-])c1ccccc1[As](=O)(O)O
InChI Key
UYEDGVZDGVIURN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6AsNO5/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4H,(H2,9,10,11)
Names and Synonyms
- As-(2-Nitrophenyl)Arsonic Acid Common Name
- Arsonic acid, As-(2-nitrophenyl)- Synonym
- Benzenearsonic acid, o-nitro- Synonym
- Arsonic acid, (2-nitrophenyl)- Synonym
- As-(2-Nitrophenyl)arsonic acid Synonym
- (o-Nitrophenyl)arsonic acid Synonym
- 2-Nitrobenzenearsonic acid Synonym
- 2-Nitrophenylarsonic acid Synonym
- o-Nitrobenzenearsonic acid Synonym
- NSC 12609 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.04 g/mol | CAS Common Chemistry |
| 247.03799999999998 g/mol | RDKit | |
| 247.038 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1[As](=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6AsNO5/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4H,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UYEDGVZDGVIURN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233 °C | CAS Common Chemistry |
| Name | As-(2-Nitrophenyl)arsonic acid | 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 | 43.60850000000002 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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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.
