2-(4-phenoxyphenyl)ethan-1-amine

• ChemBase ID: 9430
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1cc(ccc1Oc1ccccc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H15NO/c15-11-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13/h1-9H,10-11,15H2
• InChIKey: JNHPLGDXCJAUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-phenoxyphenyl)ethanamine
• Synonyms: 4-Phenoxyphenethylamine

Database IDs

• CAS Number: 118468-18-1
• MDL Number: MFCD00079777
• PubChem SID: 160972737
• PubChem CID: 145535

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.12262026
• LogD (pH = 7.4): 0.5720176
• Log P: 2.8879626
• Molar Refractivity: 65.5272 cm^3
• Polarizability: 25.836445 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125°C/1mm
• Density: 1.09

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%