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Molecule
Phenylarsine Oxide
CAS: 637-03-6 · C6H5AsO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 637-03-6
- Molecular Formula
- C6H5AsO
- Molecular Mass
- 168.03 g/mol
Identifiers
CAS Registry Number
637-03-6
SMILES
O=[As]c1ccccc1
InChI Key
BQVCCPGCDUSGOE-UHFFFAOYSA-N
InChI
InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Phenylarsine Oxide Common Name
- NSC 42470 Synonym
- Arsine, oxophenyl- Synonym
- Benzene, arsenoso- Synonym
- Oxophenylarsine Synonym
- Arsenosobenzene Synonym
- Arzene Synonym
- Phenylarsine oxide Synonym
- Phenylarsoxane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.03 g/mol | CAS Common Chemistry |
| 168.027 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylarsine_oxide | CAS Common Chemistry |
| Canonical SMILES | O=[As]C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=BQVCCPGCDUSGOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | Phenylarsine oxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.36160000000000003 | RDKit |
| 0.3616 | RDKit | |
| Molar Refractivity | 32.5165 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.95563628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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MW = 168.03 g/mol. Edit any field — others recompute live.
