(Z)-N-methyl-1-(4-methylphenyl)methenimine oxide

• ChemBase ID: 41365
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: [N+](=C\c1ccc(cc1)C)(\[O-])/C
• Canonical SMILES: [O-]/[N+](=C\c1ccc(cc1)C)/C
• InChI: InChI=1S/C9H11NO/c1-8-3-5-9(6-4-8)7-10(2)11/h3-7H,1-2H3/b10-7-
• InChIKey: QZJWIZSRELSJQP-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-methyl-1-(4-methylphenyl)methenimine oxide
• IUPAC Traditional name: (Z)-N-methyl-1-(4-methylphenyl)methenimine oxide
• Synonyms: Methyl[(4-methylphenyl)methylene]ammoniumolate

Database IDs

• CAS Number: 16089-63-7
• MDL Number: MFCD00231569
• PubChem SID: 162046128
• PubChem CID: 737819

CALCULATED PROPERTIES

• Acid pKa: 19.029741
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1187387
• LogD (pH = 7.4): 2.1187475
• Log P: 2.1187475
• Molar Refractivity: 48.0941 cm^3
• Polarizability: 17.048939 Å^3
• Polar Surface Area: 28.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%