2-(3-phenoxyphenyl)ethan-1-amine

• ChemBase ID: 9427
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1(cc(ccc1)CCN)Oc1ccccc1
• Canonical SMILES: NCCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C14H15NO/c15-10-9-12-5-4-8-14(11-12)16-13-6-2-1-3-7-13/h1-8,11H,9-10,15H2
• InChIKey: CNALSZKXQUFGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-phenoxyphenyl)ethanamine
• Synonyms: 3-Phenoxyphenethylamine

Database IDs

• CAS Number: 118468-17-0
• MDL Number: MFCD06212625
• PubChem SID: 160972734
• PubChem CID: 2760346

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.12027145
• LogD (pH = 7.4): 0.6079716
• Log P: 2.8879626
• Molar Refractivity: 65.5272 cm^3
• Polarizability: 25.837051 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142°C/5mm
• Density: 1.08

Safety Information

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

Product Information

• Purity: 98%