4-bromo-3,5-dimethoxyaniline

• ChemBase ID: 247084
• Molecular Formular: C8H10BrNO2
• Molecular Mass: 232.0745
• Monoisotopic Mass: 230.98949057
• SMILES: c1(c(cc(cc1OC)N)OC)Br
• Canonical SMILES: COc1cc(N)cc(c1Br)OC
• InChI: InChI=1S/C8H10BrNO2/c1-11-6-3-5(10)4-7(12-2)8(6)9/h3-4H,10H2,1-2H3
• InChIKey: MJINXEUETHLORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethoxyaniline
• IUPAC Traditional name: 4-bromo-3,5-dimethoxyaniline
• Synonyms: 4-bromo-3,5-dimethoxyaniline

Database IDs

• MDL Number: MFCD14585223
• PubChem SID: 164302994
• PubChem CID: 22571798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5963544
• LogD (pH = 7.4): 1.5977126
• Log P: 1.5977299
• Molar Refractivity: 51.3076 cm^3
• Polarizability: 19.404146 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%