3-bromo-5-chloro-2-ethoxyaniline

• ChemBase ID: 253174
• Molecular Formular: C8H9BrClNO
• Molecular Mass: 250.52016
• Monoisotopic Mass: 248.95560359
• SMILES: c1(c(cc(cc1Br)Cl)N)OCC
• Canonical SMILES: CCOc1c(N)cc(cc1Br)Cl
• InChI: InChI=1S/C8H9BrClNO/c1-2-12-8-6(9)3-5(10)4-7(8)11/h3-4H,2,11H2,1H3
• InChIKey: MDEFOEROVTUFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-2-ethoxyaniline
• IUPAC Traditional name: 3-bromo-5-chloro-2-ethoxyaniline
• Synonyms: 3-bromo-5-chloro-2-ethoxyaniline

Database IDs

• MDL Number: MFCD08729234
• PubChem SID: 164309084
• PubChem CID: 16227671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7153285
• LogD (pH = 7.4): 2.716242
• Log P: 2.7162538
• Molar Refractivity: 54.3978 cm^3
• Polarizability: 20.611696 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 3.345

Product Information

• Purity: 95%