4-[1-(hydroxyimino)ethyl]aniline

• ChemBase ID: 82185
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: N(=C(\c1ccc(cc1)N)/C)/O
• Canonical SMILES: O/N=C(/c1ccc(cc1)N)\C
• InChI: InChI=1S/C8H10N2O/c1-6(10-11)7-2-4-8(9)5-3-7/h2-5,11H,9H2,1H3
• InChIKey: ZIBZGXFVQGQEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(hydroxyimino)ethyl]aniline
• IUPAC Traditional name: 4-[1-(hydroxyimino)ethyl]aniline
• Synonyms: 4'-Aminoacetophenone oxime 98%

Database IDs

• MDL Number: MFCD00075785
• PubChem SID: 162069304
• PubChem CID: 5399100

CALCULATED PROPERTIES

• Acid pKa: 9.883441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7062056
• LogD (pH = 7.4): 0.7099345
• Log P: 0.7114472
• Molar Refractivity: 44.9829 cm^3
• Polarizability: 16.553617 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153°C

Safety Information

• Storage Warning: Irritant