(Z)-N'-hydroxy-4-methylbenzene-1-carboximidamide

• ChemBase ID: 32158
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=N\O)(/c1ccc(cc1)C)\N
• Canonical SMILES: O/N=C(/c1ccc(cc1)C)\N
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-4-methylbenzene-1-carboximidamide; N'-hydroxy-4-methylbenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-4-methylbenzene-1-carboximidamide; N'-hydroxy-4-methylbenzenecarboximidamide
• Synonyms: p-Toluamideoxime; 4-Methylbenzamide oxime; 4-Methylbenzamide oxime; N'-Hydroxy-4-methylbenzenecarboximidamide; N'-Hydroxy-4-methylbenzamidine; 4-Methylbenzamidoxime; N'-hydroxy-4-methylbenzenecarboximidamide; 对甲苯酰胺肟; 4-甲基苯甲酰胺肟

Database IDs

• CAS Number: 19227-13-5
• MDL Number: MFCD00019952
• PubChem SID: 160995465; 24879052
• PubChem CID: 5493168

CALCULATED PROPERTIES

• Acid pKa: 10.302096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1723102
• LogD (pH = 7.4): 1.3993541
• Log P: 1.4039539
• Molar Refractivity: 44.1214 cm^3
• Polarizability: 16.47106 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C(lit.); 142-146°C
• Partition Coefficient: 1.763

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: XS4870000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH3C6H4C(NH2)=NOH

DETAILS

Sigma Aldrich - 548707

Packaging
1, 5 g in glass bottle