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Molecule
Phenylarsonic Acid
CAS: 98-05-5 · C6H7AsO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-05-5
- Molecular Formula
- C6H7AsO3
- Molecular Mass
- 202.04 g/mol
Identifiers
CAS Registry Number
98-05-5
SMILES
O=[As](O)(O)c1ccccc1
InChI Key
LVKZSFMYNWRPJX-UHFFFAOYSA-N
InChI
InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)
Names and Synonyms
- Phenylarsonic Acid Common Name
- Arsonic acid, As-phenyl- Synonym
- Benzenearsonic acid Synonym
- Arsonic acid, phenyl- Synonym
- As-Phenylarsonic acid Synonym
- Phenylarsonic acid Synonym
- Monophenylarsonic acid Synonym
- NSC 15566 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.04 g/mol | CAS Common Chemistry |
| 202.041 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.760 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylarsonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=[As](O)(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LVKZSFMYNWRPJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C (decomp) | CAS Common Chemistry |
| Name | Phenylarsonic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.7524000000000004 | RDKit |
| -0.7524 | RDKit | |
| Molar Refractivity | 36.95410000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.961115584 g/mol | RDKit |
| Boiling Point | 66 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 202.04 g/mol; density = 1.760 g/mL. Edit any field — others recompute live.
