(E)-N'-hydroxy-3-methylbenzene-1-carboximidamide

• ChemBase ID: 297549
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: Cc1cccc(c1)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1cccc(c1)C)/N
• InChI: InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
• InChIKey: KJMNPGUHEUTHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-3-methylbenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3-methylbenzene-1-carboximidamide
• Synonyms: N-Hydroxy-3-methylbenzamidine; N-Hydroxy-3-methylbenzenecarboximidamide; 3-Methylbenzamidoxime; 3-甲基苄胺肟

Database IDs

• CAS Number: 40067-82-1
• MDL Number: MFCD00655170
• PubChem SID: 180683080
• PubChem CID: 5373152

CALCULATED PROPERTIES

• Acid pKa: 10.130807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.244592
• LogD (pH = 7.4): 1.4005282
• Log P: 1.4039539
• Molar Refractivity: 44.1214 cm^3
• Polarizability: 16.471228 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 96%