1-(4-{[(4-methoxyphenyl)methylidene]amino}phenyl)ethan-1-one

• ChemBase ID: 142203
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: CC(=O)c1ccc(cc1)/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H15NO2/c1-12(18)14-5-7-15(8-6-14)17-11-13-3-9-16(19-2)10-4-13/h3-11H,1-2H3
• InChIKey: NTBVIRZMEMSQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(4-methoxyphenyl)methylidene]amino}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(4-methoxyphenyl)methylidene]amino}phenyl)ethanone
• Synonyms: 4′-((4-Methoxybenzylidene)amino)acetophenone; 1-(4-(((4-Methoxyphenyl)methylene)amino)phenyl)ethanone; 4-Acetyl-N-(4-methoxybenzylidene)aniline; 4-乙酰基-N-(4-甲氧基苯亚甲基)苯胺; 1-(4-(((4-甲氧基苯基)亚甲基)胺基)苯基)乙酮

Database IDs

• CAS Number: 23596-02-3
• MDL Number: MFCD00430349
• PubChem SID: 24883622; 162236433
• PubChem CID: 14039446

CALCULATED PROPERTIES

• Acid pKa: 16.073036
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.247368
• LogD (pH = 7.4): 3.2474816
• Log P: 3.247483
• Molar Refractivity: 78.2536 cm^3
• Polarizability: 28.718288 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 36/37-61
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H4CH=NC6H4COCH3

DETAILS

Sigma Aldrich - 648965

Packaging
1, 5 g in glass bottle