(3-phenoxyphenyl)methanamine hydrochloride

• ChemBase ID: 17010
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: c1(Oc2ccccc2)cc(ccc1)CN.Cl
• Canonical SMILES: NCc1cccc(c1)Oc1ccccc1.Cl
• InChI: InChI=1S/C13H13NO.ClH/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;/h1-9H,10,14H2;1H
• InChIKey: WMFHUUKYIUOHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-phenoxyphenyl)methanamine hydrochloride
• Synonyms: (3-phenoxyphenyl)methanamine hydrochloride; 3-Phenoxy-benzylamine hydrochloride; (3-Phenoxyphenyl)methylamine hydrochloride; 3-Phenoxybenzylamine hydrochloride

Database IDs

• CAS Number: 376637-85-3
• MDL Number: MFCD07781045
• PubChem SID: 160980317
• PubChem CID: 17749849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3772916
• LogD (pH = 7.4): 0.64285123
• Log P: 2.5993013
• Molar Refractivity: 60.7722 cm^3
• Polarizability: 24.067854 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185.5-187°C; 192-193°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 97%
• Salt Data: HCl