(E)-N-[(2E)-3-phenylprop-2-en-1-ylidene]hydroxylamine

• ChemBase ID: 73942
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N(=C\C=C\c1ccccc1)/O
• Canonical SMILES: O/N=C/C=C/c1ccccc1
• InChI: InChI=1S/C9H9NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-8,11H
• InChIKey: RUQDOYIAKHIMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2E)-3-phenylprop-2-en-1-ylidene]hydroxylamine; N-(3-phenylprop-2-en-1-ylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-[(2E)-3-phenylprop-2-en-1-ylidene]hydroxylamine; N-(3-phenylprop-2-en-1-ylidene)hydroxylamine
• Synonyms: 3-phenylacrylaldehyde oxime; Phenylacrylaldehyde oxime; Cinnamaldehyde oxime; Cinnamaldehyde oxime; Cinnamaldoxime, (E)+(Z); 肉桂醛肟, (E)+(Z)

Database IDs

• CAS Number: 13372-81-1
• EC Number: 236-449-6
• MDL Number: MFCD00019969
• Beilstein Number: 3117555
• PubChem SID: 162038861
• PubChem CID: 9561350

CALCULATED PROPERTIES

• Acid pKa: 11.177219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9845306
• LogD (pH = 7.4): 1.9868459
• Log P: 1.9869498
• Molar Refractivity: 45.9562 cm^3
• Polarizability: 17.11523 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118°C; 117-122°C

Safety Information

• Storage Warning: Harmful
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%