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Molecule
4-Methylbenzamidoxime
CAS: 19227-13-5 · C8H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19227-13-5
- Molecular Formula
- C8H10N2O
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
19227-13-5
SMILES
Cc1ccc(C(N)=NO)cc1
InChI Key
NKJXMLIWSJATEE-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
Names and Synonyms
- 4-Methylbenzamidoxime Systematic Name
- Benzenecarboximidamide, N-hydroxy-4-methyl- Synonym
- p-Toluamidoxime Synonym
- N-Hydroxy-4-methylbenzenecarboximidamide Synonym
- 4-Methylbenzamidoxime Synonym
- p-Tolamidoxime Synonym
- p-Methylbenzamidoxime Synonym
- p-Toluamide oxime Synonym
- p-Tolylamidoxime Synonym
- N-Hydroxy-4-methylbenzamidine Synonym
- 4-Methyl-N-hydroxybenzamidine Synonym
- N′-Hydroxy-4-methylbenzamidine Synonym
- N′-Hydroxy-4-methylbenzenecarboximidamide Synonym
- 4-Methylbenzamide oxime Synonym
- N′-Hydroxy-4-methylbenzimidamide Synonym
- N-Hydroxy-4-methylbenzimidamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.18100000000004 g/mol | RDKit | |
| 150.181 g/mol | RDKit | |
| Canonical SMILES | N=C(NO)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(9)10-11/h2-5,11H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=NKJXMLIWSJATEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | 4-Methylbenzamidoxime | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 1.08952 | RDKit |
| 1.0895 | RDKit | |
| Molar Refractivity | 43.68990000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 150.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O.
