(E)-N-[(4-methylphenyl)methylidene]hydroxylamine

• ChemBase ID: 233317
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: N(=C\c1ccc(cc1)C)/O
• Canonical SMILES: O/N=C/c1ccc(cc1)C
• InChI: InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)6-9-10/h2-6,10H,1H3/b9-6+
• InChIKey: SRNDYVBEUZSFEZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(4-methylphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: P-methylbenzaldoxime
• Synonyms: 4-methylbenzaldehyde oxime

Database IDs

• CAS Number: 3235-02-7
• MDL Number: MFCD01235928
• PubChem SID: 164289227
• PubChem CID: 5372131

CALCULATED PROPERTIES

• Acid pKa: 9.086299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2069569
• LogD (pH = 7.4): 2.1997771
• Log P: 2.2086494
• Molar Refractivity: 41.5049 cm^3
• Polarizability: 15.3406725 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.264

Product Information

• Purity: 95%