N-benzyl-4-methoxyaniline

• ChemBase ID: 302227
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: COc1ccc(cc1)NCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)NCc1ccccc1
• InChI: InChI=1S/C14H15NO/c1-16-14-9-7-13(8-10-14)15-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
• InChIKey: LIJJGMDKVVOEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-methoxyaniline
• IUPAC Traditional name: N-benzyl-4-methoxyaniline
• Synonyms: N-Benzyl-4-anisidine; N-Benzyl-4-methoxyaniline; N-苄基-4-甲氧基苯胺

Database IDs

• CAS Number: 17377-95-6
• EC Number: 000-000-0
• MDL Number: MFCD00059298
• Beilstein Number: 1877781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.903424
• LogD (pH = 7.4): 3.011261
• Log P: 3.0128257
• Molar Refractivity: 67.3276 cm^3
• Polarizability: 25.452616 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C
• Boiling Point: 138-140°C/0.1mm

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%