(4-phenoxyphenyl)methanamine hydrochloride

• ChemBase ID: 101352
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: O(c1ccc(cc1)CN)c1ccccc1.Cl
• Canonical SMILES: NCc1ccc(cc1)Oc1ccccc1.Cl
• InChI: InChI=1S/C13H13NO.ClH/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;/h1-9H,10,14H2;1H
• InChIKey: VHCSCKHIGGFTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-phenoxyphenyl)methanamine hydrochloride
• Synonyms: (4-phenoxyphenyl)methylamine hydrochloride; (4-Phenoxyphenyl)methanamine hydrochloride

Database IDs

• CAS Number: 169944-04-1
• MDL Number: MFCD08690295
• PubChem SID: 162087979
• PubChem CID: 22293026

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

Product Information

• Purity: 95+%; 97%