(E)-N-[(3-methoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 54199
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(cccc(c1)/C=N/O)OC
• Canonical SMILES: O/N=C/c1cccc(c1)OC
• InChI: InChI=1S/C8H9NO2/c1-11-8-4-2-3-7(5-8)6-9-10/h2-6,10H,1H3/b9-6+
• InChIKey: VDCBJAPSEUTPTQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(3-methoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(3-methoxyphenyl)methylidene]hydroxylamine
• Synonyms: 3-Methoxy-benzaldehyde oxime

Database IDs

• CAS Number: 38489-80-4
• MDL Number: MFCD02256033
• PubChem SID: 162058962
• PubChem CID: 9601243

CALCULATED PROPERTIES

• Acid pKa: 8.14829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5362409
• LogD (pH = 7.4): 1.4665381
• Log P: 1.5375566
• Molar Refractivity: 42.9269 cm^3
• Polarizability: 16.093456 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%