3-(phenoxymethyl)aniline

• ChemBase ID: 101455
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: O(Cc1cc(N)ccc1)c1ccccc1
• Canonical SMILES: Nc1cccc(c1)COc1ccccc1
• InChI: InChI=1S/C13H13NO/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9H,10,14H2
• InChIKey: FSQPEMRQTZGIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)aniline
• IUPAC Traditional name: 3-(phenoxymethyl)aniline
• Synonyms: 3-(phenoxymethyl)aniline

Database IDs

• CAS Number: 93189-16-3
• MDL Number: MFCD06804492
• PubChem SID: 162087953
• PubChem CID: 427435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6925054
• LogD (pH = 7.4): 2.7108822
• Log P: 2.7111218
• Molar Refractivity: 61.8342 cm^3
• Polarizability: 23.605886 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 2.602

Product Information

• Purity: 95%; 97%