(E)-N-[(2-methylphenyl)methylidene]hydroxylamine

• ChemBase ID: 250932
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: N(=C\c1c(C)cccc1)/O
• Canonical SMILES: O/N=C/c1ccccc1C
• InChI: InChI=1S/C8H9NO/c1-7-4-2-3-5-8(7)6-9-10/h2-6,10H,1H3/b9-6+
• InChIKey: ARLLNMVPNCXCIM-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2-methylphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: O-methylbenzaldoxime
• Synonyms: 2-methylbenzaldehyde oxime

Database IDs

• MDL Number: MFCD01205690
• PubChem SID: 164306842
• PubChem CID: 6904185

CALCULATED PROPERTIES

• Acid pKa: 9.030627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2069597
• LogD (pH = 7.4): 2.1985826
• Log P: 2.2086494
• Molar Refractivity: 41.5049 cm^3
• Polarizability: 15.341349 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.724

Product Information

• Purity: 95%