2-(phenoxymethyl)aniline

• ChemBase ID: 101395
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(c(N)cccc1)COc1ccccc1
• Canonical SMILES: Nc1ccccc1COc1ccccc1
• InChI: InChI=1S/C13H13NO/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-9H,10,14H2
• InChIKey: MWUVUHYPGPVVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)aniline
• IUPAC Traditional name: 2-(phenoxymethyl)aniline
• Synonyms: 2-(phenoxymethyl)aniline

Database IDs

• CAS Number: 78584-41-5
• MDL Number: MFCD09025893
• PubChem SID: 162088227
• PubChem CID: 10774376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7072332
• LogD (pH = 7.4): 2.7110724
• Log P: 2.7111218
• Molar Refractivity: 61.8342 cm^3
• Polarizability: 23.60622 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.552

Product Information

• Purity: 90%; 95%