N'-Hydroxy-4-methylbenzenecarboximidamide
AKOS B022751 · p-tolamidoxime · p-toluamidoxime · P-TOLUAMIDEOXIME · BUTTPARK 33\11-54 · para-Toluamidoxime · ART-CHEM-BB B022751 · 4-METHYLBENZAMIDOXIME
Identifiers & Physical Properties
| CAS No. | 19227-13-5 |
|---|---|
| Molecular formula | C8H10N2O |
| Average molar mass | 150.18 g/mol |
| Monoisotopic mass | 150.07931294 g/mol |
| SMILES | Cc1ccc(C(N)=NO)cc1 |
| InChIKey | NKJXMLIWSJATEE-UHFFFAOYSA-N |
| PubChem CID | 209113 |
| DTXSID | DTXSID70940888 |
Chemical & Physical Properties
| XLogP | 1.4 |
|---|---|
| Topological polar surface area | 58.6 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 148 |
| Melting point | 140-145 °C (lit.) |
| Boiling point | 258.1±33.0 °C(Predicted) |
| Density | 1.14±0.1 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | DMF: 30 mg/mlDMSO: 30 mg/mlEthanol: 30 mg/mlPBS (pH 7.2): 0.5 mg/ml |
| Physical state | A crystalline solid |
| pKa (acidity coefficient) | 6.95±0.69(Predicted) |
| Color | White to off-white |
| InChI | 1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(9)10-11/h2-5,11H,1H3,(H2,9,10) |
| InChIKey | NKJXMLIWSJATEE-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1)\C(N)=N/O |
| CAS DataBase Reference | 19227-13-5(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| RTECS number | XS4870000 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 2928009090 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
|---|---|
| Water hazard class (WGK) | 3 |
| RTECS number | XS4870000 |
| Customs code | 2928009090 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Description
4-Methylbenzamide oxime is intended to be used as a building block in drug discovery chemistry.
Uses
N-Hydroxy-4-methyl-benzenecarboximidamide is a reactant used in the preparation of naphthyridine-based polycyclic hetarenes from N-hydroxybenzamidines and alkynes.
General Description
4-Methylbenzamide oxime is a benzonitrile derivative that can be prepared from 4-methylbenzonitrile and hydroxylamine hydrochloride. Its crystalline structure shows the presence of both intramolecular and intermolecular hydrogen bonds. 3-Aryl-5-trinitromethyl-1,2,4-oxadiazoles undergoes hydrolysis under acidic conditions to form 4-methylbenzamide oxime as one of the product.