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Molecule
Benzamidoxime
CAS: 613-92-3 · C7H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-92-3
- Molecular Formula
- C7H8N2O
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
613-92-3
SMILES
N=C(NO)c1ccccc1
InChI Key
MXOQNVMDKHLYCZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)
Names and Synonyms
- Benzamidoxime Common Name
- Benzenecarboximidamide, N-hydroxy- Synonym
- Benzamidoxime Synonym
- N-Hydroxybenzenecarboximidamide Synonym
- Benzohydroxamamide Synonym
- Benzamide oxime Synonym
- N-Hydroxybenzamidine Synonym
- Phenylhydroxamidine Synonym
- N-Hydroxybenzimidamide Synonym
- N′-Hydroxybenzenecarboximidamide Synonym
- NSC 13999 Synonym
- N′-Hydroxybenzamidine Synonym
- N′-Hydroxybenzimidamide Synonym
- N′-Hydroxybenzene-1-carboximidamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| Canonical SMILES | N=C(NO)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MXOQNVMDKHLYCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Benzamidoxime | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 0.9907700000000002 | RDKit |
| 0.9908 | RDKit | |
| Molar Refractivity | 38.19290000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.063662876 g/mol | RDKit |
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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MW = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O.
