(E)-N-{[4-(propan-2-yl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 233188
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N(=C\c1ccc(cc1)C(C)C)/O
• Canonical SMILES: CC(c1ccc(cc1)/C=N/O)C
• InChI: InChI=1S/C10H13NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3-8,12H,1-2H3/b11-7+
• InChIKey: NVKXBDITZDURNJ-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(propan-2-yl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-[(4-isopropylphenyl)methylidene]hydroxylamine
• Synonyms: 4-isopropylbenzaldehyde oxime

Database IDs

• CAS Number: 13372-80-0
• MDL Number: MFCD01070636
• PubChem SID: 164289098
• PubChem CID: 6871301

CALCULATED PROPERTIES

• Acid pKa: 9.157285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.937995
• LogD (pH = 7.4): 2.9326682
• Log P: 2.940237
• Molar Refractivity: 50.6545 cm^3
• Polarizability: 19.028402 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 3.192

Product Information

• Purity: 95%