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Molecule
O-Arsanilic Acid
CAS: 2045-00-3 · C6H8AsNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2045-00-3
- Molecular Formula
- C6H8AsNO3
- Molecular Mass
- 217.06 g/mol
Identifiers
CAS Registry Number
2045-00-3
SMILES
Nc1ccccc1[As](=O)(O)O
InChI Key
LQCOCUQCZYAYQK-UHFFFAOYSA-N
InChI
InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)
Names and Synonyms
- O-Arsanilic Acid Synonym
- Arsonic acid, As-(2-aminophenyl)- Synonym
- o-Arsanilic acid Synonym
- Arsonic acid, (2-aminophenyl)- Synonym
- As-(2-Aminophenyl)arsonic acid Synonym
- o-Aminobenzenearsonic acid Synonym
- 2-Aminobenzenearsonic acid Synonym
- (o-Aminophenyl)arsonic acid Synonym
- 2-Arsanilic acid Synonym
- (2-Aminophenyl)arsonic acid Synonym
- NSC 12611 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.06 g/mol | CAS Common Chemistry |
| 217.056 g/mol | RDKit | |
| Density | 1.79 g/cm³ | CAS Common Chemistry |
| 1.79 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=[As](O)(O)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LQCOCUQCZYAYQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | o-Arsanilic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
| 83.55 Ų | RDKit | |
| LogP | -1.1702000000000004 | RDKit |
| -1.1702 | RDKit | |
| Molar Refractivity | 41.36650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.972014616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 217.06 g/mol; density = 1.790 g/mL. Edit any field — others recompute live.
