N-[1-(4-propylphenyl)ethylidene]hydroxylamine

• ChemBase ID: 74247
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N(=C(\c1ccc(cc1)CCC)/C)/O
• Canonical SMILES: CCCc1ccc(cc1)/C(=N/O)/C
• InChI: InChI=1S/C11H15NO/c1-3-4-10-5-7-11(8-6-10)9(2)12-13/h5-8,13H,3-4H2,1-2H3
• InChIKey: MXHLSFASFWJLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-propylphenyl)ethylidene]hydroxylamine; (E)-N-[1-(4-propylphenyl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(4-propylphenyl)ethylidene]hydroxylamine; (E)-N-[1-(4-propylphenyl)ethylidene]hydroxylamine
• Synonyms: 4'-n-Propylacetophenone oxime; 1-(4-propylphenyl)ethan-1-one oxime

Database IDs

• CAS Number: 64128-26-3
• MDL Number: MFCD01073583; MFCD00833399
• PubChem SID: 162039166
• PubChem CID: 5702868

CALCULATED PROPERTIES

• Acid pKa: 9.468157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.940992
• LogD (pH = 7.4): 2.939227
• Log P: 2.942932
• Molar Refractivity: 54.5257 cm^3
• Polarizability: 20.873482 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%