(4-phenoxyphenyl)methanamine

• ChemBase ID: 7817
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1cc(ccc1Oc1ccccc1)CN
• Canonical SMILES: NCc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2
• InChIKey: CCAZAGUSBMVSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenoxyphenyl)methanamine
• IUPAC Traditional name: (4-phenoxyphenyl)methanamine
• Synonyms: 4-Phenyloxybenzyl amine; (4-phenoxyphenyl)methanamine; (4-Phenoxyphenyl)methylamine; 4-Phenoxybenzylamine

Database IDs

• CAS Number: 107622-80-0
• MDL Number: MFCD01310836
• PubChem SID: 160971124
• PubChem CID: 2760343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.38649243
• LogD (pH = 7.4): 0.56915814
• Log P: 2.5993013
• Molar Refractivity: 60.7722 cm^3
• Polarizability: 24.067823 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C/1mm; 138°C/5mm
• Density: 1.12
• Hydrophobicity(logP): 3.192

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 95%; 98%