(4-bromo-2-phenoxyphenyl)methanamine hydrochloride

• ChemBase ID: 276316
• Molecular Formular: C13H13BrClNO
• Molecular Mass: 314.60542
• Monoisotopic Mass: 312.98690372
• SMILES: c1(c(ccc(c1)Br)CN)Oc1ccccc1.Cl
• Canonical SMILES: NCc1ccc(cc1Oc1ccccc1)Br.Cl
• InChI: InChI=1S/C13H12BrNO.ClH/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12;/h1-8H,9,15H2;1H
• InChIKey: XGSJZYVKHCQOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-phenoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-bromo-2-phenoxyphenyl)methanamine hydrochloride
• Synonyms: (4-bromo-2-phenoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD19382133
• PubChem SID: 164332226
• PubChem CID: 54594127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44383886
• LogD (pH = 7.4): 1.7000185
• Log P: 3.3680542
• Molar Refractivity: 68.395 cm^3
• Polarizability: 26.70713 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.055

Product Information

• Purity: 95%