Back to Search
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
Names and Synonyms:
Phenylarsonic Acid
Arsonic acid, As-phenyl-
Benzenearsonic acid
Arsonic acid, phenyl-
As-Phenylarsonic acid
Phenylarsonic acid
Monophenylarsonic acid
NSC 15566
Identifiers:
SMILES:
O=[As](O)(O)c1ccccc1
InChI:
InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)
Key Properties
Boiling Point
66 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
158 °C (decomp)
CAS Common Chemistry
Density
1.76 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.04 g/mol | CAS Common Chemistry |
| 202.041 g/mol | RDKit | |
| 201.961115584 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.760 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylarsonic_acid | CAS Common Chemistry |
| Boiling Point | 66 °C @ Press: 1 Torr | 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 |
| Molar Refractivity | 36.95410000000001 | RDKit |
