2-[4-(benzyloxy)phenyl]aniline

• ChemBase ID: 91554
• Molecular Formular: C19H17NO
• Molecular Mass: 275.34438
• Monoisotopic Mass: 275.13101417
• SMILES: Nc1ccccc1c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: Nc1ccccc1c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C19H17NO/c20-19-9-5-4-8-18(19)16-10-12-17(13-11-16)21-14-15-6-2-1-3-7-15/h1-13H,14,20H2
• InChIKey: XKIPQWRPJDHCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]aniline
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]aniline
• Synonyms: 4'-Benzyloxy[1,1-biphenyl]-2-amine 98%; 4'-(Benzyloxy)-[1,1'-biphenyl]-2-amine

Database IDs

• CAS Number: 400746-75-0
• MDL Number: MFCD04039047
• PubChem SID: 162078253
• PubChem CID: 4459322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.347209
• LogD (pH = 7.4): 4.358205
• Log P: 4.358347
• Molar Refractivity: 86.9704 cm^3
• Polarizability: 34.667618 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%