5-bromo-2-(2-methoxyethoxy)aniline

• ChemBase ID: 247872
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: c1(cc(ccc1OCCOC)Br)N
• Canonical SMILES: COCCOc1ccc(cc1N)Br
• InChI: InChI=1S/C9H12BrNO2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,11H2,1H3
• InChIKey: SCUYDHBRDTZHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-methoxyethoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(2-methoxyethoxy)aniline
• Synonyms: 5-bromo-2-(2-methoxyethoxy)aniline

Database IDs

• MDL Number: MFCD08687012
• PubChem SID: 164303782
• PubChem CID: 26190371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7032531
• LogD (pH = 7.4): 1.7083602
• Log P: 1.7084258
• Molar Refractivity: 55.8879 cm^3
• Polarizability: 21.214191 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.148

Product Information

• Purity: 95%