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Molecule
Arsanilic Acid
CAS: 98-50-0 · C6H8AsNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-50-0
- Molecular Formula
- C6H8AsNO3
- Molecular Mass
- 217.06 g/mol
Identifiers
CAS Registry Number
98-50-0
SMILES
Nc1ccc([As](=O)(O)O)cc1
InChI Key
XKNKHVGWJDPIRJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)
Names and Synonyms
- Arsanilic Acid Common Name
- Pro-gen 227 Premix Synonym
- p-Arsanilic acid Synonym
- 4-Aminobenzenearsonic acid Synonym
- (p-Aminophenyl)arsonic acid Synonym
- 4-Arsanilic acid Synonym
- AS 101 Synonym
- Pro-gen Synonym
- 4-Arsonoaniline Synonym
- Pro-gen 90 Synonym
- Arsonic acid, As-(4-aminophenyl)- Synonym
- Arsanilic acid Synonym
- Arsonic acid, (4-aminophenyl)- Synonym
- As-(4-Aminophenyl)arsonic acid Synonym
- p-Aminobenzenearsonic acid Synonym
- Aminophenylarsine acid Synonym
- p-Anilinearsonic acid Synonym
- Atoxylic acid Synonym
- Arsanilic Acid 100 Synonym
- 4-Aminophenylarsonic acid Synonym
- p-Arsonoaniline Synonym
- NSC 2023 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 | 1.96 g/cm³ | CAS Common Chemistry |
| 1.9571 g/cm3 @ 10 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Arsanilic_acid | CAS Common Chemistry |
| Canonical SMILES | O=[As](O)(O)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XKNKHVGWJDPIRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232 °C | CAS Common Chemistry |
| Name | 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 | 41.3665 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...
10 ppm
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8
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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
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MW = 217.06 g/mol; density = 1.960 g/mL. Edit any field — others recompute live.
